2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid

C12H15ClN5O9P — CID 118478549

IUPAC2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(C(=O)O)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15ClN5O9P/c13-12-16-7(14)4-8(17-12)18(2-15-4)9-6(20)5(19)3(27-9)1-26-11(10(21)22)28(23,24)25/h2-3,5-6,9,11,19-20H,1H2,(H,21,22)(H2,14,16,17)(H2,23,24,25)/t3-,5-,6-,9-,11?/m1/s1
InChIKeyLBYMBTPZPDLDBZ-JPJRCZBHSA-N
MW439.71 g/mol
LogP-1.71
Rot. Bonds6

About 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid

2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid (PubChem CID 118478549) has the molecular formula C12H15ClN5O9P and a molecular weight of 439.71 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
PubChem CID118478549
Molecular FormulaC12H15ClN5O9P
Molecular Weight439.71 g/mol
Exact Mass439.03
IUPAC Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(C(=O)O)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15ClN5O9P/c13-12-16-7(14)4-8(17-12)18(2-15-4)9-6(20)5(19)3(27-9)1-26-11(10(21)22)28(23,24)25/h2-3,5-6,9,11,19-20H,1H2,(H,21,22)(H2,14,16,17)(H2,23,24,25)/t3-,5-,6-,9-,11?/m1/s1
InChIKeyLBYMBTPZPDLDBZ-JPJRCZBHSA-N
XLogP-1.71
TPSA223.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500439.71
LogP ≤ 5-1.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(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-(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
[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-2-phenylmethoxyethyl]phosphonic acid
CID 118469740
[1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxo-2-phenylmethoxyethyl]phosphonic acid
CID 156529350
[(1R)-1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid
CID 156529353
[1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid
CID 146559694
(2S)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469817
[(1R)-1-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(tert-butylamino)-2-oxoethyl]phosphonic acid
CID 118469676
[1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid
CID 156529347
2-[[(2R,3S,4R,5R)-5-(6-amino-2-cyanopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118478640
[1-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methoxy-2-oxoethyl]phosphonic acid
CID 134338141

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?
The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid (CID 118478549) is 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid.
What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?
The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(C(=O)O)P(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?
The InChIKey is LBYMBTPZPDLDBZ-JPJRCZBHSA-N. The full InChI is InChI=1S/C12H15ClN5O9P/c13-12-16-7(14)4-8(17-12)18(2-15-4)9-6(20)5(19)3(27-9)1-26-11(10(21)22)28(23,24)25/h2-3,5-6,9,11,19-20H,1H2,(H,21,22)(H2,14,16,17)(H2,23,24,25)/t3-,5-,6-,9-,11?/m1/s1.
What are the key properties of 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid?
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid has a molecular weight of 439.71 g/mol, XLogP of -1.71, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid is sourced from PubChem (CID 118478549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).