[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid

C20H31ClN5O9P — CID 147224816

IUPAC[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid
SMILESCCOCC(CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C20H31ClN5O9P/c1-2-33-10-20(9-27,36(30,31)32)34-8-13-14(28)15(29)18(35-13)26-17-12(7-22-26)16(24-19(21)25-17)23-11-5-3-4-6-11/h7,11,13-15,18,27-29H,2-6,8-10H2,1H3,(H,23,24,25)(H2,30,31,32)/t13-,14-,15-,18-,20?/m1/s1
InChIKeyCHTRQFHSLZBMDK-FSXPKSEBSA-N
MW551.92 g/mol
LogP0.37
Rot. Bonds11

About [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid (PubChem CID 147224816) has the molecular formula C20H31ClN5O9P and a molecular weight of 551.92 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid
PubChem CID147224816
Molecular FormulaC20H31ClN5O9P
Molecular Weight551.92 g/mol
Exact Mass551.15
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid
SMILESCCOCC(CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C20H31ClN5O9P/c1-2-33-10-20(9-27,36(30,31)32)34-8-13-14(28)15(29)18(35-13)26-17-12(7-22-26)16(24-19(21)25-17)23-11-5-3-4-6-11/h7,11,13-15,18,27-29H,2-6,8-10H2,1H3,(H,23,24,25)(H2,30,31,32)/t13-,14-,15-,18-,20?/m1/s1
InChIKeyCHTRQFHSLZBMDK-FSXPKSEBSA-N
XLogP0.37
TPSA201.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500551.92
LogP ≤ 50.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid (CID 147224816) is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid is CCOCC(CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid?
The InChIKey is CHTRQFHSLZBMDK-FSXPKSEBSA-N. The full InChI is InChI=1S/C20H31ClN5O9P/c1-2-33-10-20(9-27,36(30,31)32)34-8-13-14(28)15(29)18(35-13)26-17-12(7-22-26)16(24-19(21)25-17)23-11-5-3-4-6-11/h7,11,13-15,18,27-29H,2-6,8-10H2,1H3,(H,23,24,25)(H2,30,31,32)/t13-,14-,15-,18-,20?/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid has a molecular weight of 551.92 g/mol, XLogP of 0.37, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-ethoxy-3-hydroxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 147224816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).