[(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid

C12H15ClN5O5P — CID 46229287

IUPAC[(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(CP(=O)(O)O)C[C@H]12
InChIInChI=1S/C12H15ClN5O5P/c13-11-16-9(14)5-10(17-11)18(3-15-5)6-4-1-12(4,2-24(21,22)23)8(20)7(6)19/h3-4,6-8,19-20H,1-2H2,(H2,14,16,17)(H2,21,22,23)/t4-,6-,7+,8+,12-/m1/s1
InChIKeyPADIHHWSQPXPGR-OFVUKCMBSA-N
MW375.71 g/mol
LogP-0.48
Rot. Bonds3

About [(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid

[(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid (PubChem CID 46229287) has the molecular formula C12H15ClN5O5P and a molecular weight of 375.71 g/mol. Its IUPAC name is [(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid.

Molecular Properties

Compound Name[(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
PubChem CID46229287
Molecular FormulaC12H15ClN5O5P
Molecular Weight375.71 g/mol
Exact Mass375.05
IUPAC Name[(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(CP(=O)(O)O)C[C@H]12
InChIInChI=1S/C12H15ClN5O5P/c13-11-16-9(14)5-10(17-11)18(3-15-5)6-4-1-12(4,2-24(21,22)23)8(20)7(6)19/h3-4,6-8,19-20H,1-2H2,(H2,14,16,17)(H2,21,22,23)/t4-,6-,7+,8+,12-/m1/s1
InChIKeyPADIHHWSQPXPGR-OFVUKCMBSA-N
XLogP-0.48
TPSA167.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.71
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3S,4R,5S)-4-(6-amino-2-iodopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
CID 88568698
(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 170440050
(1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 87384275
(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol
CID 121403225
(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 88568703
2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid
CID 46871831
[(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate
CID 176684997
(1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol
CID 149263677
bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane
CID 167690734
[(1R,2R,4S,5R,6S)-5-(6-amino-2-chloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]-dideuteriomethanol
CID 71563129
[2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
CID 146474585
[(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid
CID 10939367

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid?
The IUPAC name of [(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid (CID 46229287) is [(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid.
What is the SMILES notation for [(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid?
The canonical SMILES for [(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid is Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(CP(=O)(O)O)C[C@H]12.
What is the InChIKey of [(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid?
The InChIKey is PADIHHWSQPXPGR-OFVUKCMBSA-N. The full InChI is InChI=1S/C12H15ClN5O5P/c13-11-16-9(14)5-10(17-11)18(3-15-5)6-4-1-12(4,2-24(21,22)23)8(20)7(6)19/h3-4,6-8,19-20H,1-2H2,(H2,14,16,17)(H2,21,22,23)/t4-,6-,7+,8+,12-/m1/s1.
What are the key properties of [(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid?
[(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid has a molecular weight of 375.71 g/mol, XLogP of -0.48, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid is sourced from PubChem (CID 46229287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).