2-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid

C24H30N7O9P — CID 59812746

About 2-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid

2-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid (PubChem CID 59812746) has the molecular formula C24H30N7O9P and a molecular weight of 591.52 g/mol. Its IUPAC name is 2-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid
• PubChem CID: 59812746
• Molecular Formula: C24H30N7O9P
• Molecular Weight: 591.52 g/mol
• Exact Mass: 591.18
• IUPAC Name: 2-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CNCC(=O)O)C2OC(Cc3ccccc3)O[C@@H]21
• InChI: InChI=1S/C24H30N7O9P/c1-2-26-24(34)30-21-18-22(28-11-27-21)31(12-29-18)23-20-19(39-17(40-20)8-14-6-4-3-5-7-14)15(38-23)10-37-41(35,36)13-25-9-16(32)33/h3-7,11-12,15,17,19-20,23,25H,2,8-10,13H2,1H3,(H,32,33)(H,35,36)(H2,26,27,28,30,34)/t15-,17?,19?,20+,23-/m1/s1
• InChIKey: XJNWICNINCWNQV-UJUMWDBQSA-N
• XLogP: 1.05
• TPSA: 208.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.52
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	5
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-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid?

The IUPAC name of 2-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid (CID 59812746) is 2-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid.

What is the SMILES notation for 2-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid?

The canonical SMILES for 2-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CNCC(=O)O)C2OC(Cc3ccccc3)O[C@@H]21.

What is the InChIKey of 2-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid?

The InChIKey is XJNWICNINCWNQV-UJUMWDBQSA-N. The full InChI is InChI=1S/C24H30N7O9P/c1-2-26-24(34)30-21-18-22(28-11-27-21)31(12-29-18)23-20-19(39-17(40-20)8-14-6-4-3-5-7-14)15(38-23)10-37-41(35,36)13-25-9-16(32)33/h3-7,11-12,15,17,19-20,23,25H,2,8-10,13H2,1H3,(H,32,33)(H,35,36)(H2,26,27,28,30,34)/t15-,17?,19?,20+,23-/m1/s1.

What are the key properties of 2-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid?

2-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid has a molecular weight of 591.52 g/mol, XLogP of 1.05, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(3aS,4R,6R)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylamino]acetic acid is sourced from PubChem (CID 59812746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).