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

C28H36ClN8O8P — CID 170719194

IUPAC[(2R,3S,4R,5R)-5-[6-chloro-4-[8-(1-hex-5-ynylpyrazole-4-carbonyl)-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESC#CCCCCn1cc(C(=O)N2CCCC3(C2)CN(c2nc(Cl)nc4c2cnn4[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)C3)cn1
InChIInChI=1S/C28H36ClN8O8P/c1-2-3-4-5-9-36-12-18(10-30-36)25(40)34-8-6-7-28(14-34)15-35(16-28)23-19-11-31-37(24(19)33-27(29)32-23)26-22(39)21(38)20(45-26)13-44-17-46(41,42)43/h1,10-12,20-22,26,38-39H,3-9,13-17H2,(H2,41,42,43)/t20-,21-,22-,26-/m1/s1
InChIKeyMSEFUVXJYHMMBN-PIXQIBFHSA-N
MW679.07 g/mol
LogP0.99
Rot. Bonds11

About [(2R,3S,4R,5R)-5-[6-chloro-4-[8-(1-hex-5-ynylpyrazole-4-carbonyl)-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-[8-(1-hex-5-ynylpyrazole-4-carbonyl)-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 170719194) has the molecular formula C28H36ClN8O8P and a molecular weight of 679.07 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-chloro-4-[8-(1-hex-5-ynylpyrazole-4-carbonyl)-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-[8-(1-hex-5-ynylpyrazole-4-carbonyl)-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID170719194
Molecular FormulaC28H36ClN8O8P
Molecular Weight679.07 g/mol
Exact Mass678.21
IUPAC Name[(2R,3S,4R,5R)-5-[6-chloro-4-[8-(1-hex-5-ynylpyrazole-4-carbonyl)-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESC#CCCCCn1cc(C(=O)N2CCCC3(C2)CN(c2nc(Cl)nc4c2cnn4[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)C3)cn1
InChIInChI=1S/C28H36ClN8O8P/c1-2-3-4-5-9-36-12-18(10-30-36)25(40)34-8-6-7-28(14-34)15-35(16-28)23-19-11-31-37(24(19)33-27(29)32-23)26-22(39)21(38)20(45-26)13-44-17-46(41,42)43/h1,10-12,20-22,26,38-39H,3-9,13-17H2,(H2,41,42,43)/t20-,21-,22-,26-/m1/s1
InChIKeyMSEFUVXJYHMMBN-PIXQIBFHSA-N
XLogP0.99
TPSA201.42 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.07
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-[8-(1-hex-5-ynylpyrazole-4-carbonyl)-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-[8-(1-hex-5-ynylpyrazole-4-carbonyl)-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 170719194) is [(2R,3S,4R,5R)-5-[6-chloro-4-[8-(1-hex-5-ynylpyrazole-4-carbonyl)-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-[8-(1-hex-5-ynylpyrazole-4-carbonyl)-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-[8-(1-hex-5-ynylpyrazole-4-carbonyl)-2,8-diazaspiro[3.5]nonan-2-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is C#CCCCCn1cc(C(=O)N2CCCC3(C2)CN(c2nc(Cl)nc4c2cnn4[C@@H]2O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]2O)C3)cn1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-chloro-4-[8-(1-hex-5-ynylpyrazole-4-carbonyl)-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 MSEFUVXJYHMMBN-PIXQIBFHSA-N. The full InChI is InChI=1S/C28H36ClN8O8P/c1-2-3-4-5-9-36-12-18(10-30-36)25(40)34-8-6-7-28(14-34)15-35(16-28)23-19-11-31-37(24(19)33-27(29)32-23)26-22(39)21(38)20(45-26)13-44-17-46(41,42)43/h1,10-12,20-22,26,38-39H,3-9,13-17H2,(H2,41,42,43)/t20-,21-,22-,26-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-chloro-4-[8-(1-hex-5-ynylpyrazole-4-carbonyl)-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-[8-(1-hex-5-ynylpyrazole-4-carbonyl)-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 679.07 g/mol, XLogP of 0.99, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-chloro-4-[8-(1-hex-5-ynylpyrazole-4-carbonyl)-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 170719194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).