[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C22H30N6O9P2 — CID 130205924

IUPAC[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(N4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H30N6O9P2/c29-17-15(11-36-39(34,35)13-38(31,32)33)37-21(18(17)30)28-12-24-16-19(23-10-14-6-2-1-3-7-14)25-22(26-20(16)28)27-8-4-5-9-27/h1-3,6-7,12,15,17-18,21,29-30H,4-5,8-11,13H2,(H,34,35)(H,23,25,26)(H2,31,32,33)/t15-,17-,18-,21-/m1/s1
InChIKeyKUXIRIUARNERMJ-QTQZEZTPSA-N
MW584.46 g/mol
LogP1.00
Rot. Bonds10

About [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 130205924) has the molecular formula C22H30N6O9P2 and a molecular weight of 584.46 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID130205924
Molecular FormulaC22H30N6O9P2
Molecular Weight584.46 g/mol
Exact Mass584.15
IUPAC Name[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(N4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H30N6O9P2/c29-17-15(11-36-39(34,35)13-38(31,32)33)37-21(18(17)30)28-12-24-16-19(23-10-14-6-2-1-3-7-14)25-22(26-20(16)28)27-8-4-5-9-27/h1-3,6-7,12,15,17-18,21,29-30H,4-5,8-11,13H2,(H,34,35)(H,23,25,26)(H2,31,32,33)/t15-,17-,18-,21-/m1/s1
InChIKeyKUXIRIUARNERMJ-QTQZEZTPSA-N
XLogP1.00
TPSA212.62 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.46
LogP ≤ 51.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 130205924) is [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(N4CCCC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is KUXIRIUARNERMJ-QTQZEZTPSA-N. The full InChI is InChI=1S/C22H30N6O9P2/c29-17-15(11-36-39(34,35)13-38(31,32)33)37-21(18(17)30)28-12-24-16-19(23-10-14-6-2-1-3-7-14)25-22(26-20(16)28)27-8-4-5-9-27/h1-3,6-7,12,15,17-18,21,29-30H,4-5,8-11,13H2,(H,34,35)(H,23,25,26)(H2,31,32,33)/t15-,17-,18-,21-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 584.46 g/mol, XLogP of 1.00, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 130205924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).