[[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C20H25Cl2N5O8P2 — CID 146496801

IUPAC[[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1Cl
InChIInChI=1S/C20H25Cl2N5O8P2/c1-10(12-4-2-3-5-14(12)21)24-18-13-7-23-27(19(13)26-20(22)25-18)15-6-11(16(28)17(15)29)8-35-37(33,34)9-36(30,31)32/h2-5,7,10-11,15-17,28-29H,6,8-9H2,1H3,(H,33,34)(H,24,25,26)(H2,30,31,32)/t10-,11+,15+,16+,17-/m0/s1
InChIKeyNNYUIERHVGBIRR-IIFPJAJBSA-N
MW596.30 g/mol
LogP2.93
Rot. Bonds9

About [[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 146496801) has the molecular formula C20H25Cl2N5O8P2 and a molecular weight of 596.30 g/mol. Its IUPAC name is [[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID146496801
Molecular FormulaC20H25Cl2N5O8P2
Molecular Weight596.30 g/mol
Exact Mass595.06
IUPAC Name[[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1Cl
InChIInChI=1S/C20H25Cl2N5O8P2/c1-10(12-4-2-3-5-14(12)21)24-18-13-7-23-27(19(13)26-20(22)25-18)15-6-11(16(28)17(15)29)8-35-37(33,34)9-36(30,31)32/h2-5,7,10-11,15-17,28-29H,6,8-9H2,1H3,(H,33,34)(H,24,25,26)(H2,30,31,32)/t10-,11+,15+,16+,17-/m0/s1
InChIKeyNNYUIERHVGBIRR-IIFPJAJBSA-N
XLogP2.93
TPSA200.15 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.30
LogP ≤ 52.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 146496801) is [[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1Cl.
What is the InChIKey of [[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is NNYUIERHVGBIRR-IIFPJAJBSA-N. The full InChI is InChI=1S/C20H25Cl2N5O8P2/c1-10(12-4-2-3-5-14(12)21)24-18-13-7-23-27(19(13)26-20(22)25-18)15-6-11(16(28)17(15)29)8-35-37(33,34)9-36(30,31)32/h2-5,7,10-11,15-17,28-29H,6,8-9H2,1H3,(H,33,34)(H,24,25,26)(H2,30,31,32)/t10-,11+,15+,16+,17-/m0/s1.
What are the key properties of [[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 596.30 g/mol, XLogP of 2.93, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2R,3S,4R)-4-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 146496801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).