[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid

C24H31ClN5O8PS — CID 149301507

IUPAC[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid
SMILESCC1CCCC1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)C(Cc2ccccc2)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H31ClN5O8PS/c1-13-6-5-9-16(13)27-21-15-11-26-30(22(15)29-24(25)28-21)23-20(32)19(31)17(38-23)12-40(36,37)18(39(33,34)35)10-14-7-3-2-4-8-14/h2-4,7-8,11,13,16-20,23,31-32H,5-6,9-10,12H2,1H3,(H,27,28,29)(H2,33,34,35)/t13?,16?,17-,18?,19-,20-,23-/m1/s1
InChIKeyXWVPPUJSNNNSRX-HXCJRWSISA-N
MW616.03 g/mol
LogP1.86
Rot. Bonds9

About [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid

[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid (PubChem CID 149301507) has the molecular formula C24H31ClN5O8PS and a molecular weight of 616.03 g/mol. Its IUPAC name is [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid
PubChem CID149301507
Molecular FormulaC24H31ClN5O8PS
Molecular Weight616.03 g/mol
Exact Mass615.13
IUPAC Name[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid
SMILESCC1CCCC1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)C(Cc2ccccc2)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H31ClN5O8PS/c1-13-6-5-9-16(13)27-21-15-11-26-30(22(15)29-24(25)28-21)23-20(32)19(31)17(38-23)12-40(36,37)18(39(33,34)35)10-14-7-3-2-4-8-14/h2-4,7-8,11,13,16-20,23,31-32H,5-6,9-10,12H2,1H3,(H,27,28,29)(H2,33,34,35)/t13?,16?,17-,18?,19-,20-,23-/m1/s1
InChIKeyXWVPPUJSNNNSRX-HXCJRWSISA-N
XLogP1.86
TPSA196.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.03
LogP ≤ 51.86
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-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]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-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid?
The IUPAC name of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid (CID 149301507) is [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid.
What is the SMILES notation for [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid?
The canonical SMILES for [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid is CC1CCCC1Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CS(=O)(=O)C(Cc2ccccc2)P(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid?
The InChIKey is XWVPPUJSNNNSRX-HXCJRWSISA-N. The full InChI is InChI=1S/C24H31ClN5O8PS/c1-13-6-5-9-16(13)27-21-15-11-26-30(22(15)29-24(25)28-21)23-20(32)19(31)17(38-23)12-40(36,37)18(39(33,34)35)10-14-7-3-2-4-8-14/h2-4,7-8,11,13,16-20,23,31-32H,5-6,9-10,12H2,1H3,(H,27,28,29)(H2,33,34,35)/t13?,16?,17-,18?,19-,20-,23-/m1/s1.
What are the key properties of [1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid?
[1-[[(2S,3S,4R,5R)-5-[6-chloro-4-[(2-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid has a molecular weight of 616.03 g/mol, XLogP of 1.86, 9 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-methylcyclopentyl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid is sourced from PubChem (CID 149301507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).