[[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C21H26ClN5O8P2 — CID 146496847

IUPAC[[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCN(c1nc(Cl)nc2c1cnn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O1)[C@H]1CCc2ccccc21
InChIInChI=1S/C21H26ClN5O8P2/c1-26(15-7-6-12-4-2-3-5-13(12)15)19-14-9-23-27(20(14)25-21(22)24-19)18-8-16(28)17(35-18)10-34-37(32,33)11-36(29,30)31/h2-5,9,15-18,28H,6-8,10-11H2,1H3,(H,32,33)(H2,29,30,31)/t15-,16-,17+,18+/m0/s1
InChIKeyMQCPKXVOQDCZBU-WNRNVDISSA-N
MW573.87 g/mol
LogP2.59
Rot. Bonds8

About [[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 146496847) has the molecular formula C21H26ClN5O8P2 and a molecular weight of 573.87 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID146496847
Molecular FormulaC21H26ClN5O8P2
Molecular Weight573.87 g/mol
Exact Mass573.09
IUPAC Name[[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESCN(c1nc(Cl)nc2c1cnn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O1)[C@H]1CCc2ccccc21
InChIInChI=1S/C21H26ClN5O8P2/c1-26(15-7-6-12-4-2-3-5-13(12)15)19-14-9-23-27(20(14)25-21(22)24-19)18-8-16(28)17(35-18)10-34-37(32,33)11-36(29,30)31/h2-5,9,15-18,28H,6-8,10-11H2,1H3,(H,32,33)(H2,29,30,31)/t15-,16-,17+,18+/m0/s1
InChIKeyMQCPKXVOQDCZBU-WNRNVDISSA-N
XLogP2.59
TPSA180.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.87
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-[6-chloro-4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid
CID 146496644
[2-[[(2S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
CID 155268144
[[(2R,3R,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164776436
[[(2R,3S,5R)-5-[4-[benzyl(methyl)amino]-6-chloro-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146496739
[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
CID 142587065
[[(2R,3S,5R)-5-[5-chloro-7-[(2R)-2-phenylpyrrolidin-1-yl]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 142470768
[[(2R,3S,4R,5S)-5-[5-chloro-7-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146444672
[[(2S,5R)-5-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146496795
[[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205976
[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 139571718
[[(2R,3S,4R,5S)-5-[2-chloro-4-(2,3-dihydro-1H-inden-1-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155222838
[[(1R,2R,3S)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146496806

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 146496847) is [[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CN(c1nc(Cl)nc2c1cnn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O1)[C@H]1CCc2ccccc21.
What is the InChIKey of [[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is MQCPKXVOQDCZBU-WNRNVDISSA-N. The full InChI is InChI=1S/C21H26ClN5O8P2/c1-26(15-7-6-12-4-2-3-5-13(12)15)19-14-9-23-27(20(14)25-21(22)24-19)18-8-16(28)17(35-18)10-34-37(32,33)11-36(29,30)31/h2-5,9,15-18,28H,6-8,10-11H2,1H3,(H,32,33)(H2,29,30,31)/t15-,16-,17+,18+/m0/s1.
What are the key properties of [[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 573.87 g/mol, XLogP of 2.59, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-[6-chloro-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 146496847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).