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

C22H27ClN5O9P — CID 147423907

IUPAC[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-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]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H27ClN5O9P/c23-21-26-18(25-14-6-5-11-3-1-2-4-12(11)14)13-7-24-28(19(13)27-21)20-17(32)16(31)15(37-20)8-36-22(9-29,10-30)38(33,34)35/h1-4,7,14-17,20,29-32H,5-6,8-10H2,(H,25,26,27)(H2,33,34,35)/t14-,15-,16-,17-,20-/m1/s1
InChIKeyDTAJWLPCLROJHY-FLXNRXMOSA-N
MW571.91 g/mol
LogP0.07
Rot. Bonds9

About [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-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)-2,3-dihydro-1H-inden-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 147423907) has the molecular formula C22H27ClN5O9P and a molecular weight of 571.91 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-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)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid
PubChem CID147423907
Molecular FormulaC22H27ClN5O9P
Molecular Weight571.91 g/mol
Exact Mass571.12
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-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]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H27ClN5O9P/c23-21-26-18(25-14-6-5-11-3-1-2-4-12(11)14)13-7-24-28(19(13)27-21)20-17(32)16(31)15(37-20)8-36-22(9-29,10-30)38(33,34)35/h1-4,7,14-17,20,29-32H,5-6,8-10H2,(H,25,26,27)(H2,33,34,35)/t14-,15-,16-,17-,20-/m1/s1
InChIKeyDTAJWLPCLROJHY-FLXNRXMOSA-N
XLogP0.07
TPSA212.54 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.91
LogP ≤ 50.07
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)-2,3-dihydro-1H-inden-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)-2,3-dihydro-1H-inden-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)-2,3-dihydro-1H-inden-1-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid (CID 147423907) is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-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)-2,3-dihydro-1H-inden-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)-2,3-dihydro-1H-inden-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]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-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 DTAJWLPCLROJHY-FLXNRXMOSA-N. The full InChI is InChI=1S/C22H27ClN5O9P/c23-21-26-18(25-14-6-5-11-3-1-2-4-12(11)14)13-7-24-28(19(13)27-21)20-17(32)16(31)15(37-20)8-36-22(9-29,10-30)38(33,34)35/h1-4,7,14-17,20,29-32H,5-6,8-10H2,(H,25,26,27)(H2,33,34,35)/t14-,15-,16-,17-,20-/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-2,3-dihydro-1H-inden-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)-2,3-dihydro-1H-inden-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 571.91 g/mol, XLogP of 0.07, 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)-2,3-dihydro-1H-inden-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 147423907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).