[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid

C23H29ClN5O9P — CID 147503661

IUPAC[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
SMILESO=P(O)(O)C(CO)(CO)OC[C@H]1O[C@@H](n2ncc3c(N[C@@H]4CCCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H29ClN5O9P/c24-22-27-19(26-15-7-3-5-12-4-1-2-6-13(12)15)14-8-25-29(20(14)28-22)21-18(33)17(32)16(38-21)9-37-23(10-30,11-31)39(34,35)36/h1-2,4,6,8,15-18,21,30-33H,3,5,7,9-11H2,(H,26,27,28)(H2,34,35,36)/t15-,16-,17-,18-,21-/m1/s1
InChIKeyFHXLRABZWOPAOP-PDOZGGDVSA-N
MW585.94 g/mol
LogP0.46
Rot. Bonds9

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

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid (PubChem CID 147503661) has the molecular formula C23H29ClN5O9P and a molecular weight of 585.94 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
PubChem CID147503661
Molecular FormulaC23H29ClN5O9P
Molecular Weight585.94 g/mol
Exact Mass585.14
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
SMILESO=P(O)(O)C(CO)(CO)OC[C@H]1O[C@@H](n2ncc3c(N[C@@H]4CCCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H29ClN5O9P/c24-22-27-19(26-15-7-3-5-12-4-1-2-6-13(12)15)14-8-25-29(20(14)28-22)21-18(33)17(32)16(38-21)9-37-23(10-30,11-31)39(34,35)36/h1-2,4,6,8,15-18,21,30-33H,3,5,7,9-11H2,(H,26,27,28)(H2,34,35,36)/t15-,16-,17-,18-,21-/m1/s1
InChIKeyFHXLRABZWOPAOP-PDOZGGDVSA-N
XLogP0.46
TPSA212.54 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.94
LogP ≤ 50.46
H-Bond Donors ≤ 57
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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid (CID 147503661) is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid is O=P(O)(O)C(CO)(CO)OC[C@H]1O[C@@H](n2ncc3c(N[C@@H]4CCCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?
The InChIKey is FHXLRABZWOPAOP-PDOZGGDVSA-N. The full InChI is InChI=1S/C23H29ClN5O9P/c24-22-27-19(26-15-7-3-5-12-4-1-2-6-13(12)15)14-8-25-29(20(14)28-22)21-18(33)17(32)16(38-21)9-37-23(10-30,11-31)39(34,35)36/h1-2,4,6,8,15-18,21,30-33H,3,5,7,9-11H2,(H,26,27,28)(H2,34,35,36)/t15-,16-,17-,18-,21-/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid has a molecular weight of 585.94 g/mol, XLogP of 0.46, 9 rotatable bonds, 7 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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 147503661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).