[(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate

C13H17ClN5O5P — CID 176684997

IUPAC[(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate
SMILESNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)C[C@]2(COP(=O)(O)O)CC[C@H]12
InChIInChI=1S/C13H17ClN5O5P/c14-12-17-10(15)8-11(18-12)19(5-16-8)9-6-1-2-13(6,3-7(9)20)4-24-25(21,22)23/h5-7,9,20H,1-4H2,(H2,15,17,18)(H2,21,22,23)/t6-,7-,9-,13+/m1/s1
InChIKeyHGUHHHZZJCUWNO-UHXVNSHHSA-N
MW389.74 g/mol
LogP0.87
Rot. Bonds4

About [(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate

[(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate (PubChem CID 176684997) has the molecular formula C13H17ClN5O5P and a molecular weight of 389.74 g/mol. Its IUPAC name is [(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate
PubChem CID176684997
Molecular FormulaC13H17ClN5O5P
Molecular Weight389.74 g/mol
Exact Mass389.07
IUPAC Name[(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate
SMILESNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)C[C@]2(COP(=O)(O)O)CC[C@H]12
InChIInChI=1S/C13H17ClN5O5P/c14-12-17-10(15)8-11(18-12)19(5-16-8)9-6-1-2-13(6,3-7(9)20)4-24-25(21,22)23/h5-7,9,20H,1-4H2,(H2,15,17,18)(H2,21,22,23)/t6-,7-,9-,13+/m1/s1
InChIKeyHGUHHHZZJCUWNO-UHXVNSHHSA-N
XLogP0.87
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.74
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
(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
[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 58414275
(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 170440050
[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 1549
amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 169436551
(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 88568703
CID 172652995
CID 172652995
[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid
CID 22875324
[2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
CID 146474585
[(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 11465497

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate (CID 176684997) is [(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate is Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)C[C@]2(COP(=O)(O)O)CC[C@H]12.
What is the InChIKey of [(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate?
The InChIKey is HGUHHHZZJCUWNO-UHXVNSHHSA-N. The full InChI is InChI=1S/C13H17ClN5O5P/c14-12-17-10(15)8-11(18-12)19(5-16-8)9-6-1-2-13(6,3-7(9)20)4-24-25(21,22)23/h5-7,9,20H,1-4H2,(H2,15,17,18)(H2,21,22,23)/t6-,7-,9-,13+/m1/s1.
What are the key properties of [(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate?
[(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate has a molecular weight of 389.74 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-3-hydroxy-1-bicyclo[3.2.0]heptanyl]methyl dihydrogen phosphate is sourced from PubChem (CID 176684997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).