[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C22H22ClN6O7P — CID 170699114

IUPAC[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N/N=C/c4cccc5ccccc45)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H22ClN6O7P/c23-22-26-19(28-24-8-13-6-3-5-12-4-1-2-7-14(12)13)15-9-25-29(20(15)27-22)21-18(31)17(30)16(36-21)10-35-11-37(32,33)34/h1-9,16-18,21,30-31H,10-11H2,(H,26,27,28)(H2,32,33,34)/b24-8+/t16-,17-,18-,21-/m1/s1
InChIKeyOUHAHBSKMRADAJ-WXPCSISVSA-N
MW548.88 g/mol
LogP1.85
Rot. Bonds8

About [(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 170699114) has the molecular formula C22H22ClN6O7P and a molecular weight of 548.88 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID170699114
Molecular FormulaC22H22ClN6O7P
Molecular Weight548.88 g/mol
Exact Mass548.10
IUPAC Name[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N/N=C/c4cccc5ccccc45)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H22ClN6O7P/c23-22-26-19(28-24-8-13-6-3-5-12-4-1-2-7-14(12)13)15-9-25-29(20(15)27-22)21-18(31)17(30)16(36-21)10-35-11-37(32,33)34/h1-9,16-18,21,30-31H,10-11H2,(H,26,27,28)(H2,32,33,34)/b24-8+/t16-,17-,18-,21-/m1/s1
InChIKeyOUHAHBSKMRADAJ-WXPCSISVSA-N
XLogP1.85
TPSA184.44 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.88
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 170699114) is [(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N/N=C/c4cccc5ccccc45)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is OUHAHBSKMRADAJ-WXPCSISVSA-N. The full InChI is InChI=1S/C22H22ClN6O7P/c23-22-26-19(28-24-8-13-6-3-5-12-4-1-2-7-14(12)13)15-9-25-29(20(15)27-22)21-18(31)17(30)16(36-21)10-35-11-37(32,33)34/h1-9,16-18,21,30-31H,10-11H2,(H,26,27,28)(H2,32,33,34)/b24-8+/t16-,17-,18-,21-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 548.88 g/mol, XLogP of 1.85, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 170699114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).