[(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate

C13H20ClN5O8P2 — CID 5311301

IUPAC[(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate
SMILESCNc1nc(Cl)nc2c1ncn2C[C@@H]1C[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)C1
InChIInChI=1S/C13H20ClN5O8P2/c1-15-11-10-12(18-13(14)17-11)19(6-16-10)4-7-2-8(5-26-28(20,21)22)9(3-7)27-29(23,24)25/h6-9H,2-5H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t7-,8-,9+/m1/s1
InChIKeyLPZJKPSGEADHTQ-HLTSFMKQSA-N
MW471.73 g/mol
LogP1.13
Rot. Bonds8

About [(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate

[(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate (PubChem CID 5311301) has the molecular formula C13H20ClN5O8P2 and a molecular weight of 471.73 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate
PubChem CID5311301
Molecular FormulaC13H20ClN5O8P2
Molecular Weight471.73 g/mol
Exact Mass471.05
IUPAC Name[(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate
SMILESCNc1nc(Cl)nc2c1ncn2C[C@@H]1C[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)C1
InChIInChI=1S/C13H20ClN5O8P2/c1-15-11-10-12(18-13(14)17-11)19(6-16-10)4-7-2-8(5-26-28(20,21)22)9(3-7)27-29(23,24)25/h6-9H,2-5H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t7-,8-,9+/m1/s1
InChIKeyLPZJKPSGEADHTQ-HLTSFMKQSA-N
XLogP1.13
TPSA189.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.73
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate (CID 5311301) is [(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate is CNc1nc(Cl)nc2c1ncn2C[C@@H]1C[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)C1.
What is the InChIKey of [(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate?
The InChIKey is LPZJKPSGEADHTQ-HLTSFMKQSA-N. The full InChI is InChI=1S/C13H20ClN5O8P2/c1-15-11-10-12(18-13(14)17-11)19(6-16-10)4-7-2-8(5-26-28(20,21)22)9(3-7)27-29(23,24)25/h6-9H,2-5H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t7-,8-,9+/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate?
[(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate has a molecular weight of 471.73 g/mol, XLogP of 1.13, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxycyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 5311301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).