2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol

C13H17Cl2N4O8P — CID 144952503

IUPAC2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol
SMILESCO.O=C(O)C(OC[C@@H]1CCC(n2cnc3c(Cl)nc(Cl)nc32)O1)P(=O)(O)O
InChIInChI=1S/C12H13Cl2N4O7P.CH4O/c13-8-7-9(17-12(14)16-8)18(4-15-7)6-2-1-5(25-6)3-24-11(10(19)20)26(21,22)23;1-2/h4-6,11H,1-3H2,(H,19,20)(H2,21,22,23);2H,1H3/t5-,6?,11?;/m0./s1
InChIKeyPDYWBDXUUJVLOM-LIDVTQMKSA-N
MW459.18 g/mol
LogP1.02
Rot. Bonds6

About 2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol

2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol (PubChem CID 144952503) has the molecular formula C13H17Cl2N4O8P and a molecular weight of 459.18 g/mol. Its IUPAC name is 2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol.

Molecular Properties

Compound Name2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol
PubChem CID144952503
Molecular FormulaC13H17Cl2N4O8P
Molecular Weight459.18 g/mol
Exact Mass458.02
IUPAC Name2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol
SMILESCO.O=C(O)C(OC[C@@H]1CCC(n2cnc3c(Cl)nc(Cl)nc32)O1)P(=O)(O)O
InChIInChI=1S/C12H13Cl2N4O7P.CH4O/c13-8-7-9(17-12(14)16-8)18(4-15-7)6-2-1-5(25-6)3-24-11(10(19)20)26(21,22)23;1-2/h4-6,11H,1-3H2,(H,19,20)(H2,21,22,23);2H,1H3/t5-,6?,11?;/m0./s1
InChIKeyPDYWBDXUUJVLOM-LIDVTQMKSA-N
XLogP1.02
TPSA177.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.18
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 144952602
[1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 156543824
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118478549
(2R)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469395
[(1R)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 159684610
[(1R)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469629
[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469743
[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 158850361
[1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469542
2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid
CID 156543905
[(1S)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-ethoxypurin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 144952551
[(1R)-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469398

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol?
The IUPAC name of 2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol (CID 144952503) is 2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol.
What is the SMILES notation for 2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol?
The canonical SMILES for 2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol is CO.O=C(O)C(OC[C@@H]1CCC(n2cnc3c(Cl)nc(Cl)nc32)O1)P(=O)(O)O.
What is the InChIKey of 2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol?
The InChIKey is PDYWBDXUUJVLOM-LIDVTQMKSA-N. The full InChI is InChI=1S/C12H13Cl2N4O7P.CH4O/c13-8-7-9(17-12(14)16-8)18(4-15-7)6-2-1-5(25-6)3-24-11(10(19)20)26(21,22)23;1-2/h4-6,11H,1-3H2,(H,19,20)(H2,21,22,23);2H,1H3/t5-,6?,11?;/m0./s1.
What are the key properties of 2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol?
2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol has a molecular weight of 459.18 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol is sourced from PubChem (CID 144952503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).