[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-propan-2-ylcyclopentyl)amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C20H30ClN4O8PS — CID 153359116

IUPAC[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-propan-2-ylcyclopentyl)amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESCC(C)C1CCCC1Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H30ClN4O8PS/c1-10(2)11-4-3-5-13(11)23-14-6-16(21)24-19-12(14)7-22-25(19)20-18(27)17(26)15(33-20)8-35(31,32)9-34(28,29)30/h6-7,10-11,13,15,17-18,20,26-27H,3-5,8-9H2,1-2H3,(H,23,24)(H2,28,29,30)/t11?,13?,15-,17-,18-,20-/m1/s1
InChIKeyBWTVAFMLWAVRGU-VYOIFHPQSA-N
MW552.97 g/mol
LogP1.49
Rot. Bonds8

About [(2S,3S,4R,5R)-5-[6-chloro-4-[(2-propan-2-ylcyclopentyl)amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-propan-2-ylcyclopentyl)amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 153359116) has the molecular formula C20H30ClN4O8PS and a molecular weight of 552.97 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[6-chloro-4-[(2-propan-2-ylcyclopentyl)amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-propan-2-ylcyclopentyl)amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
PubChem CID153359116
Molecular FormulaC20H30ClN4O8PS
Molecular Weight552.97 g/mol
Exact Mass552.12
IUPAC Name[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-propan-2-ylcyclopentyl)amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
SMILESCC(C)C1CCCC1Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H30ClN4O8PS/c1-10(2)11-4-3-5-13(11)23-14-6-16(21)24-19-12(14)7-22-25(19)20-18(27)17(26)15(33-20)8-35(31,32)9-34(28,29)30/h6-7,10-11,13,15,17-18,20,26-27H,3-5,8-9H2,1-2H3,(H,23,24)(H2,28,29,30)/t11?,13?,15-,17-,18-,20-/m1/s1
InChIKeyBWTVAFMLWAVRGU-VYOIFHPQSA-N
XLogP1.49
TPSA184.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.97
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[6-chloro-4-[(2-propan-2-ylcyclopentyl)amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The IUPAC name of [(2S,3S,4R,5R)-5-[6-chloro-4-[(2-propan-2-ylcyclopentyl)amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 153359116) is [(2S,3S,4R,5R)-5-[6-chloro-4-[(2-propan-2-ylcyclopentyl)amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.
What is the SMILES notation for [(2S,3S,4R,5R)-5-[6-chloro-4-[(2-propan-2-ylcyclopentyl)amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The canonical SMILES for [(2S,3S,4R,5R)-5-[6-chloro-4-[(2-propan-2-ylcyclopentyl)amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is CC(C)C1CCCC1Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-5-[6-chloro-4-[(2-propan-2-ylcyclopentyl)amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
The InChIKey is BWTVAFMLWAVRGU-VYOIFHPQSA-N. The full InChI is InChI=1S/C20H30ClN4O8PS/c1-10(2)11-4-3-5-13(11)23-14-6-16(21)24-19-12(14)7-22-25(19)20-18(27)17(26)15(33-20)8-35(31,32)9-34(28,29)30/h6-7,10-11,13,15,17-18,20,26-27H,3-5,8-9H2,1-2H3,(H,23,24)(H2,28,29,30)/t11?,13?,15-,17-,18-,20-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[6-chloro-4-[(2-propan-2-ylcyclopentyl)amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?
[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-propan-2-ylcyclopentyl)amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 552.97 g/mol, XLogP of 1.49, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[6-chloro-4-[(2-propan-2-ylcyclopentyl)amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 153359116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).