[[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C21H30ClN5O9P2 — CID 171471755

IUPAC[[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)nc(Cl)nc32)[C@H](O)[C@@]1(O)C1CC1
InChIInChI=1S/C21H30ClN5O9P2/c22-20-24-17(26-7-11-2-1-3-12(11)8-26)14-6-23-27(18(14)25-20)19-16(28)21(29,13-4-5-13)15(36-19)9-35-38(33,34)10-37(30,31)32/h6,11-13,15-16,19,28-29H,1-5,7-10H2,(H,33,34)(H2,30,31,32)/t11-,12+,15-,16+,19-,21-/m1/s1
InChIKeyIVYVVTPCUPTWBC-RQAFQTPUSA-N
MW593.90 g/mol
LogP1.45
Rot. Bonds8

About [[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 171471755) has the molecular formula C21H30ClN5O9P2 and a molecular weight of 593.90 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID171471755
Molecular FormulaC21H30ClN5O9P2
Molecular Weight593.90 g/mol
Exact Mass593.12
IUPAC Name[[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)nc(Cl)nc32)[C@H](O)[C@@]1(O)C1CC1
InChIInChI=1S/C21H30ClN5O9P2/c22-20-24-17(26-7-11-2-1-3-12(11)8-26)14-6-23-27(18(14)25-20)19-16(28)21(29,13-4-5-13)15(36-19)9-35-38(33,34)10-37(30,31)32/h6,11-13,15-16,19,28-29H,1-5,7-10H2,(H,33,34)(H2,30,31,32)/t11-,12+,15-,16+,19-,21-/m1/s1
InChIKeyIVYVVTPCUPTWBC-RQAFQTPUSA-N
XLogP1.45
TPSA200.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.90
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 171471755) is [[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(N4C[C@H]5CCC[C@H]5C4)nc(Cl)nc32)[C@H](O)[C@@]1(O)C1CC1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is IVYVVTPCUPTWBC-RQAFQTPUSA-N. The full InChI is InChI=1S/C21H30ClN5O9P2/c22-20-24-17(26-7-11-2-1-3-12(11)8-26)14-6-23-27(18(14)25-20)19-16(28)21(29,13-4-5-13)15(36-19)9-35-38(33,34)10-37(30,31)32/h6,11-13,15-16,19,28-29H,1-5,7-10H2,(H,33,34)(H2,30,31,32)/t11-,12+,15-,16+,19-,21-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-5-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 593.90 g/mol, XLogP of 1.45, 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-[4-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-cyclopropyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 171471755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).