[(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C18H26ClN6O7P — CID 174163585

IUPAC[(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCCNC5)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H26ClN6O7P/c19-17-22-14(24-7-18(8-24)2-1-3-20-6-18)10-4-21-25(15(10)23-17)16-13(27)12(26)11(32-16)5-31-9-33(28,29)30/h4,11-13,16,20,26-27H,1-3,5-9H2,(H2,28,29,30)/t11-,12-,13-,16-/m1/s1
InChIKeySOPNCOHNIMCBPW-BRXULGCHSA-N
MW504.87 g/mol
LogP-0.56
Rot. Bonds6

About [(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 174163585) has the molecular formula C18H26ClN6O7P and a molecular weight of 504.87 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID174163585
Molecular FormulaC18H26ClN6O7P
Molecular Weight504.87 g/mol
Exact Mass504.13
IUPAC Name[(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCCNC5)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H26ClN6O7P/c19-17-22-14(24-7-18(8-24)2-1-3-20-6-18)10-4-21-25(15(10)23-17)16-13(27)12(26)11(32-16)5-31-9-33(28,29)30/h4,11-13,16,20,26-27H,1-3,5-9H2,(H2,28,29,30)/t11-,12-,13-,16-/m1/s1
InChIKeySOPNCOHNIMCBPW-BRXULGCHSA-N
XLogP-0.56
TPSA175.32 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.87
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 174163585) is [(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCCNC5)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is SOPNCOHNIMCBPW-BRXULGCHSA-N. The full InChI is InChI=1S/C18H26ClN6O7P/c19-17-22-14(24-7-18(8-24)2-1-3-20-6-18)10-4-21-25(15(10)23-17)16-13(27)12(26)11(32-16)5-31-9-33(28,29)30/h4,11-13,16,20,26-27H,1-3,5-9H2,(H2,28,29,30)/t11-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 504.87 g/mol, XLogP of -0.56, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 174163585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).