[[(2R,3S,4R,5S)-5-[4-(benzylamino)furo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C19H23N3O10P2 — CID 155228280

About [[(2R,3S,4R,5S)-5-[4-(benzylamino)furo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5S)-5-[4-(benzylamino)furo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155228280) has the molecular formula C19H23N3O10P2 and a molecular weight of 515.35 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-[4-(benzylamino)furo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5S)-5-[4-(benzylamino)furo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 155228280
• Molecular Formula: C19H23N3O10P2
• Molecular Weight: 515.35 g/mol
• Exact Mass: 515.09
• IUPAC Name: [[(2R,3S,4R,5S)-5-[4-(benzylamino)furo[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](c2coc3c(NCc4ccccc4)ncnc23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H23N3O10P2/c23-15-13(8-31-34(28,29)10-33(25,26)27)32-17(16(15)24)12-7-30-18-14(12)21-9-22-19(18)20-6-11-4-2-1-3-5-11/h1-5,7,9,13,15-17,23-24H,6,8,10H2,(H,28,29)(H,20,21,22)(H2,25,26,27)/t13-,15-,16-,17+/m1/s1
• InChIKey: VGFJICPFMSAROI-DZUCGIPZSA-N
• XLogP: 1.33
• TPSA: 204.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.35
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	6
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,3S,4R,5S)-5-[4-(benzylamino)furo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5S)-5-[4-(benzylamino)furo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 155228280) is [[(2R,3S,4R,5S)-5-[4-(benzylamino)furo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

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

The canonical SMILES for [[(2R,3S,4R,5S)-5-[4-(benzylamino)furo[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](c2coc3c(NCc4ccccc4)ncnc23)[C@H](O)[C@@H]1O.

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

The InChIKey is VGFJICPFMSAROI-DZUCGIPZSA-N. The full InChI is InChI=1S/C19H23N3O10P2/c23-15-13(8-31-34(28,29)10-33(25,26)27)32-17(16(15)24)12-7-30-18-14(12)21-9-22-19(18)20-6-11-4-2-1-3-5-11/h1-5,7,9,13,15-17,23-24H,6,8,10H2,(H,28,29)(H,20,21,22)(H2,25,26,27)/t13-,15-,16-,17+/m1/s1.

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

[[(2R,3S,4R,5S)-5-[4-(benzylamino)furo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 515.35 g/mol, XLogP of 1.33, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5S)-5-[4-(benzylamino)furo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155228280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).