2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid

C20H24N7O9P — CID 24769532

About 2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid

2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid (PubChem CID 24769532) has the molecular formula C20H24N7O9P and a molecular weight of 537.43 g/mol. Its IUPAC name is 2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid
• PubChem CID: 24769532
• Molecular Formula: C20H24N7O9P
• Molecular Weight: 537.43 g/mol
• Exact Mass: 537.14
• IUPAC Name: 2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid
• SMILES: O=C(O)CNCP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C20H24N7O9P/c28-13(29)6-21-10-37(33,34)35-7-12-15(30)16(31)19(36-12)27-9-24-14-17(22-8-23-18(14)27)26-20(32)25-11-4-2-1-3-5-11/h1-5,8-9,12,15-16,19,21,30-31H,6-7,10H2,(H,28,29)(H,33,34)(H2,22,23,25,26,32)/t12-,15+,16+,19-/m1/s1
• InChIKey: VJDAFWQRKWIYGA-XXHPDZBISA-N
• XLogP: -0.08
• TPSA: 230.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	537.43
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	7
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 2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid?

The IUPAC name of 2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid (CID 24769532) is 2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid.

What is the SMILES notation for 2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid?

The canonical SMILES for 2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid is O=C(O)CNCP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H](O)[C@H]1O.

What is the InChIKey of 2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid?

The InChIKey is VJDAFWQRKWIYGA-XXHPDZBISA-N. The full InChI is InChI=1S/C20H24N7O9P/c28-13(29)6-21-10-37(33,34)35-7-12-15(30)16(31)19(36-12)27-9-24-14-17(22-8-23-18(14)27)26-20(32)25-11-4-2-1-3-5-11/h1-5,8-9,12,15-16,19,21,30-31H,6-7,10H2,(H,28,29)(H,33,34)(H2,22,23,25,26,32)/t12-,15+,16+,19-/m1/s1.

What are the key properties of 2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid?

2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid has a molecular weight of 537.43 g/mol, XLogP of -0.08, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid is sourced from PubChem (CID 24769532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).