[[(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

C20H26ClN5O8P2 — CID 146496739

IUPAC[[(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
SMILESCc1nn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O2)c2nc(Cl)nc(N(C)Cc3ccccc3)c12
InChIInChI=1S/C20H26ClN5O8P2/c1-12-17-18(25(2)9-13-6-4-3-5-7-13)22-20(21)23-19(17)26(24-12)16-8-14(27)15(34-16)10-33-36(31,32)11-35(28,29)30/h3-7,14-16,27H,8-11H2,1-2H3,(H,31,32)(H2,28,29,30)/t14-,15+,16+/m0/s1
InChIKeyVARHTAHWIXFOEO-ARFHVFGLSA-N
MW561.86 g/mol
LogP2.41
Rot. Bonds9

About [[(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

[[(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 (PubChem CID 146496739) has the molecular formula C20H26ClN5O8P2 and a molecular weight of 561.86 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID146496739
Molecular FormulaC20H26ClN5O8P2
Molecular Weight561.86 g/mol
Exact Mass561.09
IUPAC Name[[(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
SMILESCc1nn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O2)c2nc(Cl)nc(N(C)Cc3ccccc3)c12
InChIInChI=1S/C20H26ClN5O8P2/c1-12-17-18(25(2)9-13-6-4-3-5-7-13)22-20(21)23-19(17)26(24-12)16-8-14(27)15(34-16)10-33-36(31,32)11-35(28,29)30/h3-7,14-16,27H,8-11H2,1-2H3,(H,31,32)(H2,28,29,30)/t14-,15+,16+/m0/s1
InChIKeyVARHTAHWIXFOEO-ARFHVFGLSA-N
XLogP2.41
TPSA180.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.86
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146496675
[[(2R,3S,4R,5R)-5-[5-chloro-7-[methyl-[(3-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 159266311
[[(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
[[(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
[[(1R,2R,3S,4R)-4-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146496740
[5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]pentoxy-hydroxyphosphoryl]methylphosphonic acid
CID 175665106
[[(1R,2S,4R)-4-[5-chloro-7-[(2-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146496622
[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-oxo-4-(phenylmethoxyamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
CID 147393153
[[(2R,3S,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methylphosphonic acid
CID 146496678
2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
CID 161297558
[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 153405657
[[(1R,2R,3S,4R)-4-[5-chloro-7-[methyl-[(1S)-1-phenylethyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 142470781

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is Cc1nn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)O)O2)c2nc(Cl)nc(N(C)Cc3ccccc3)c12.
What is the InChIKey of [[(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?
The InChIKey is VARHTAHWIXFOEO-ARFHVFGLSA-N. The full InChI is InChI=1S/C20H26ClN5O8P2/c1-12-17-18(25(2)9-13-6-4-3-5-7-13)22-20(21)23-19(17)26(24-12)16-8-14(27)15(34-16)10-33-36(31,32)11-35(28,29)30/h3-7,14-16,27H,8-11H2,1-2H3,(H,31,32)(H2,28,29,30)/t14-,15+,16+/m0/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 561.86 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 146496739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).