[[(2R,3R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C24H22ClN5O10P2 — CID 149065943

About [[(2R,3R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 149065943) has the molecular formula C24H22ClN5O10P2 and a molecular weight of 637.87 g/mol. Its IUPAC name is [[(2R,3R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 149065943
• Molecular Formula: C24H22ClN5O10P2
• Molecular Weight: 637.87 g/mol
• Exact Mass: 637.05
• IUPAC Name: [[(2R,3R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=C1c2ccccc2-c2cc(Nc3nc(Cl)nc4c3ncn4[C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@H](O)[C@@H]3O)ccc21
• InChI: InChI=1S/C24H22ClN5O10P2/c25-24-28-21(27-11-5-6-14-15(7-11)12-3-1-2-4-13(12)18(14)31)17-22(29-24)30(9-26-17)23-20(33)19(32)16(40-23)8-39-42(37,38)10-41(34,35)36/h1-7,9,16,19-20,23,32-33H,8,10H2,(H,37,38)(H,27,28,29)(H2,34,35,36)/t16-,19+,20+,23-/m1/s1
• InChIKey: QMVWIFFAVDZFJS-KNLNXMFASA-N
• XLogP: 2.39
• TPSA: 226.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.87
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 149065943) is [[(2R,3R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=C1c2ccccc2-c2cc(Nc3nc(Cl)nc4c3ncn4[C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@H](O)[C@@H]3O)ccc21.

What is the InChIKey of [[(2R,3R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is QMVWIFFAVDZFJS-KNLNXMFASA-N. The full InChI is InChI=1S/C24H22ClN5O10P2/c25-24-28-21(27-11-5-6-14-15(7-11)12-3-1-2-4-13(12)18(14)31)17-22(29-24)30(9-26-17)23-20(33)19(32)16(40-23)8-39-42(37,38)10-41(34,35)36/h1-7,9,16,19-20,23,32-33H,8,10H2,(H,37,38)(H,27,28,29)(H2,34,35,36)/t16-,19+,20+,23-/m1/s1.

What are the key properties of [[(2R,3R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 637.87 g/mol, XLogP of 2.39, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4S,5R)-5-[2-chloro-6-[(9-oxofluoren-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 149065943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).