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1255525-18-8 | Phosphonic acid, P-[[(1S)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, monoethyl ester
CAS No: 1255525-18-8 Catalog No: AG000NTO MDL No:MFCD23701527
Product Description
Catalog Number:
AG000NTO
Chemical Name:
Phosphonic acid, P-[[(1S)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, monoethyl ester
CAS Number:
1255525-18-8
Molecular Formula:
C11H17N5O4P-
Molecular Weight:
314.2575
MDL Number:
MFCD23701527
IUPAC Name:
[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-ethoxyphosphinic acid
InChI:
InChI=1S/C11H18N5O4P/c1-3-20-21(17,18)7-19-8(2)4-16-6-15-9-10(12)13-5-14-11(9)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H2,12,13,14)/t8-/m0/s1
InChI Key:
RKTDGEHXFPNCDC-QMMMGPOBSA-N
SMILES:
CCOP(=O)(CO[C@H](Cn1cnc2c1ncnc2N)C)[O-]
Properties
Complexity:
388
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
315.11g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
315.27g/mol
Monoisotopic Mass:
315.11g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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