(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol

C16H23ClN5O4PS2 — CID 88568703

IUPAC(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESCCOP(=S)(OCC)SC[C@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C16H23ClN5O4PS2/c1-3-25-27(28,26-4-2)29-6-16-5-8(16)10(11(23)12(16)24)22-7-19-9-13(18)20-15(17)21-14(9)22/h7-8,10-12,23-24H,3-6H2,1-2H3,(H2,18,20,21)/t8-,10-,11+,12+,16-/m1/s1
InChIKeyMDRPJOYUCMEPIR-RIWGCRELSA-N
MW479.95 g/mol
LogP2.38
Rot. Bonds8

About (1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 88568703) has the molecular formula C16H23ClN5O4PS2 and a molecular weight of 479.95 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol
PubChem CID88568703
Molecular FormulaC16H23ClN5O4PS2
Molecular Weight479.95 g/mol
Exact Mass479.06
IUPAC Name(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESCCOP(=S)(OCC)SC[C@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIInChI=1S/C16H23ClN5O4PS2/c1-3-25-27(28,26-4-2)29-6-16-5-8(16)10(11(23)12(16)24)22-7-19-9-13(18)20-15(17)21-14(9)22/h7-8,10-12,23-24H,3-6H2,1-2H3,(H2,18,20,21)/t8-,10-,11+,12+,16-/m1/s1
InChIKeyMDRPJOYUCMEPIR-RIWGCRELSA-N
XLogP2.38
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.95
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol with MolForge

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Related Compounds

(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,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 170440050
[(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
(1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 87384275
(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
[(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
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
[(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate
CID 176684997
[(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
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol
CID 87823081
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(butylsulfanylmethyl)oxolane-3,4-diol
CID 87825371

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol (CID 88568703) is (1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol is CCOP(=S)(OCC)SC[C@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is MDRPJOYUCMEPIR-RIWGCRELSA-N. The full InChI is InChI=1S/C16H23ClN5O4PS2/c1-3-25-27(28,26-4-2)29-6-16-5-8(16)10(11(23)12(16)24)22-7-19-9-13(18)20-15(17)21-14(9)22/h7-8,10-12,23-24H,3-6H2,1-2H3,(H2,18,20,21)/t8-,10-,11+,12+,16-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 479.95 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 88568703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).