[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]-1-fluoroethyl]phosphonic acid

C21H24ClFN5O8PS — CID 153358999

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]-1-fluoroethyl]phosphonic acid
SMILESCC(F)(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H24ClFN5O8PS/c1-21(23,37(31,32)33)38(34,35)9-14-15(29)16(30)19(36-14)28-18-12(8-24-28)17(26-20(22)27-18)25-13-7-6-10-4-2-3-5-11(10)13/h2-5,8,13-16,19,29-30H,6-7,9H2,1H3,(H,25,26,27)(H2,31,32,33)/t13?,14-,15-,16-,19-,21?/m1/s1
InChIKeyGMJPHWSXQHONPO-FMPIRUHDSA-N
MW591.94 g/mol
LogP1.43
Rot. Bonds7

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]-1-fluoroethyl]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]-1-fluoroethyl]phosphonic acid (PubChem CID 153358999) has the molecular formula C21H24ClFN5O8PS and a molecular weight of 591.94 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]-1-fluoroethyl]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]-1-fluoroethyl]phosphonic acid
PubChem CID153358999
Molecular FormulaC21H24ClFN5O8PS
Molecular Weight591.94 g/mol
Exact Mass591.08
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]-1-fluoroethyl]phosphonic acid
SMILESCC(F)(P(=O)(O)O)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H24ClFN5O8PS/c1-21(23,37(31,32)33)38(34,35)9-14-15(29)16(30)19(36-14)28-18-12(8-24-28)17(26-20(22)27-18)25-13-7-6-10-4-2-3-5-11(10)13/h2-5,8,13-16,19,29-30H,6-7,9H2,1H3,(H,25,26,27)(H2,31,32,33)/t13?,14-,15-,16-,19-,21?/m1/s1
InChIKeyGMJPHWSXQHONPO-FMPIRUHDSA-N
XLogP1.43
TPSA196.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.94
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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]-1-fluoroethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-1-fluoroethyl]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]-1-fluoroethyl]phosphonic acid (CID 153358999) 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]-1-fluoroethyl]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]-1-fluoroethyl]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]-1-fluoroethyl]phosphonic acid is CC(F)(P(=O)(O)O)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]-1-fluoroethyl]phosphonic acid?
The InChIKey is GMJPHWSXQHONPO-FMPIRUHDSA-N. The full InChI is InChI=1S/C21H24ClFN5O8PS/c1-21(23,37(31,32)33)38(34,35)9-14-15(29)16(30)19(36-14)28-18-12(8-24-28)17(26-20(22)27-18)25-13-7-6-10-4-2-3-5-11(10)13/h2-5,8,13-16,19,29-30H,6-7,9H2,1H3,(H,25,26,27)(H2,31,32,33)/t13?,14-,15-,16-,19-,21?/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]-1-fluoroethyl]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]-1-fluoroethyl]phosphonic acid has a molecular weight of 591.94 g/mol, XLogP of 1.43, 7 rotatable bonds, 5 hydrogen bond donors, and 11 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]-1-fluoroethyl]phosphonic acid is sourced from PubChem (CID 153358999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).