[[(2R,5S)-5-(2-chloro-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C16H22ClN3O9P2S — CID 163634366

About [[(2R,5S)-5-(2-chloro-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,5S)-5-(2-chloro-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 163634366) has the molecular formula C16H22ClN3O9P2S and a molecular weight of 529.83 g/mol. Its IUPAC name is [[(2R,5S)-5-(2-chloro-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,5S)-5-(2-chloro-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 163634366
• Molecular Formula: C16H22ClN3O9P2S
• Molecular Weight: 529.83 g/mol
• Exact Mass: 529.02
• IUPAC Name: [[(2R,5S)-5-(2-chloro-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](c2csc3c(N4CCCC4)nc(Cl)nc23)C(O)C1O
• InChI: InChI=1S/C16H22ClN3O9P2S/c17-16-18-10-8(6-32-14(10)15(19-16)20-3-1-2-4-20)13-12(22)11(21)9(29-13)5-28-31(26,27)7-30(23,24)25/h6,9,11-13,21-22H,1-5,7H2,(H,26,27)(H2,23,24,25)/t9-,11?,12?,13+/m1/s1
• InChIKey: HYVTWBWWUIQZGJ-QWCHVHKLSA-N
• XLogP: 1.44
• TPSA: 182.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.83
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,5S)-5-(2-chloro-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,5S)-5-(2-chloro-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 163634366) is [[(2R,5S)-5-(2-chloro-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,5S)-5-(2-chloro-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,5S)-5-(2-chloro-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](c2csc3c(N4CCCC4)nc(Cl)nc23)C(O)C1O.

What is the InChIKey of [[(2R,5S)-5-(2-chloro-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is HYVTWBWWUIQZGJ-QWCHVHKLSA-N. The full InChI is InChI=1S/C16H22ClN3O9P2S/c17-16-18-10-8(6-32-14(10)15(19-16)20-3-1-2-4-20)13-12(22)11(21)9(29-13)5-28-31(26,27)7-30(23,24)25/h6,9,11-13,21-22H,1-5,7H2,(H,26,27)(H2,23,24,25)/t9-,11?,12?,13+/m1/s1.

What are the key properties of [[(2R,5S)-5-(2-chloro-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,5S)-5-(2-chloro-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 529.83 g/mol, XLogP of 1.44, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5S)-5-(2-chloro-4-pyrrolidin-1-ylthieno[3,2-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 163634366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).