[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid

C21H25ClN5O9PS — CID 149276430

IUPAC[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid
SMILESO=P(O)(O)C(CO)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H25ClN5O9PS/c22-21-25-18(24-13-6-5-10-3-1-2-4-11(10)13)12-7-23-27(19(12)26-21)20-17(30)16(29)14(36-20)9-38(34,35)15(8-28)37(31,32)33/h1-4,7,13-17,20,28-30H,5-6,8-9H2,(H,24,25,26)(H2,31,32,33)/t13?,14-,15?,16-,17-,20-/m1/s1
InChIKeyXSCJJKAQMSBRFH-BFXKRVOZSA-N
MW589.95 g/mol
LogP0.11
Rot. Bonds8

About [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid

[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid (PubChem CID 149276430) has the molecular formula C21H25ClN5O9PS and a molecular weight of 589.95 g/mol. Its IUPAC name is [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid
PubChem CID149276430
Molecular FormulaC21H25ClN5O9PS
Molecular Weight589.95 g/mol
Exact Mass589.08
IUPAC Name[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid
SMILESO=P(O)(O)C(CO)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H25ClN5O9PS/c22-21-25-18(24-13-6-5-10-3-1-2-4-11(10)13)12-7-23-27(19(12)26-21)20-17(30)16(29)14(36-20)9-38(34,35)15(8-28)37(31,32)33/h1-4,7,13-17,20,28-30H,5-6,8-9H2,(H,24,25,26)(H2,31,32,33)/t13?,14-,15?,16-,17-,20-/m1/s1
InChIKeyXSCJJKAQMSBRFH-BFXKRVOZSA-N
XLogP0.11
TPSA217.22 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.95
LogP ≤ 50.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid?
The IUPAC name of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid (CID 149276430) is [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid.
What is the SMILES notation for [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid?
The canonical SMILES for [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid is O=P(O)(O)C(CO)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid?
The InChIKey is XSCJJKAQMSBRFH-BFXKRVOZSA-N. The full InChI is InChI=1S/C21H25ClN5O9PS/c22-21-25-18(24-13-6-5-10-3-1-2-4-11(10)13)12-7-23-27(19(12)26-21)20-17(30)16(29)14(36-20)9-38(34,35)15(8-28)37(31,32)33/h1-4,7,13-17,20,28-30H,5-6,8-9H2,(H,24,25,26)(H2,31,32,33)/t13?,14-,15?,16-,17-,20-/m1/s1.
What are the key properties of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid?
[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid has a molecular weight of 589.95 g/mol, XLogP of 0.11, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-hydroxyethyl]phosphonic acid is sourced from PubChem (CID 149276430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).