[[(2S,4R,5R)-5-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-formyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C18H24ClN5O10P2 — CID 167190914

About [[(2S,4R,5R)-5-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-formyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2S,4R,5R)-5-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-formyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 167190914) has the molecular formula C18H24ClN5O10P2 and a molecular weight of 567.82 g/mol. Its IUPAC name is [[(2S,4R,5R)-5-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-formyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2S,4R,5R)-5-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-formyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 167190914
• Molecular Formula: C18H24ClN5O10P2
• Molecular Weight: 567.82 g/mol
• Exact Mass: 567.07
• IUPAC Name: [[(2S,4R,5R)-5-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-formyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=CC1[C@@H](O)[C@H](n2ncc3c(N4CC5COCC5C4)nc(Cl)nc32)O[C@@H]1COP(=O)(O)CP(=O)(O)O
• InChI: InChI=1S/C18H24ClN5O10P2/c19-18-21-15(23-2-9-5-32-6-10(9)3-23)11-1-20-24(16(11)22-18)17-14(26)12(4-25)13(34-17)7-33-36(30,31)8-35(27,28)29/h1,4,9-10,12-14,17,26H,2-3,5-8H2,(H,30,31)(H2,27,28,29)/t9?,10?,12?,13-,14-,17-/m1/s1
• InChIKey: NOGAATADFNRQEM-DEHIALNISA-N
• XLogP: -0.03
• TPSA: 206.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.82
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,4R,5R)-5-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-formyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2S,4R,5R)-5-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-formyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 167190914) is [[(2S,4R,5R)-5-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-formyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2S,4R,5R)-5-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-formyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2S,4R,5R)-5-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-formyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=CC1[C@@H](O)[C@H](n2ncc3c(N4CC5COCC5C4)nc(Cl)nc32)O[C@@H]1COP(=O)(O)CP(=O)(O)O.

What is the InChIKey of [[(2S,4R,5R)-5-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-formyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is NOGAATADFNRQEM-DEHIALNISA-N. The full InChI is InChI=1S/C18H24ClN5O10P2/c19-18-21-15(23-2-9-5-32-6-10(9)3-23)11-1-20-24(16(11)22-18)17-14(26)12(4-25)13(34-17)7-33-36(30,31)8-35(27,28)29/h1,4,9-10,12-14,17,26H,2-3,5-8H2,(H,30,31)(H2,27,28,29)/t9?,10?,12?,13-,14-,17-/m1/s1.

What are the key properties of [[(2S,4R,5R)-5-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-formyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2S,4R,5R)-5-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-formyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 567.82 g/mol, XLogP of -0.03, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,4R,5R)-5-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-6-chloropyrazolo[5,4-d]pyrimidin-1-yl]-3-formyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 167190914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).