[(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-(2-amino-2-carboxyethyl)phosphinate

C24H29N7O9P- — CID 59812458

About [(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-(2-amino-2-carboxyethyl)phosphinate

[(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-(2-amino-2-carboxyethyl)phosphinate (PubChem CID 59812458) has the molecular formula C24H29N7O9P- and a molecular weight of 590.51 g/mol. Its IUPAC name is [(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-(2-amino-2-carboxyethyl)phosphinate.

Molecular Properties

• Compound Name: [(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-(2-amino-2-carboxyethyl)phosphinate
• PubChem CID: 59812458
• Molecular Formula: C24H29N7O9P-
• Molecular Weight: 590.51 g/mol
• Exact Mass: 590.18
• IUPAC Name: [(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-(2-amino-2-carboxyethyl)phosphinate
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CC(N)C(=O)O)C2OC(Cc3ccccc3)O[C@@H]21
• InChI: InChI=1S/C24H30N7O9P/c1-2-26-24(34)30-20-17-21(28-11-27-20)31(12-29-17)22-19-18(39-16(40-19)8-13-6-4-3-5-7-13)15(38-22)9-37-41(35,36)10-14(25)23(32)33/h3-7,11-12,14-16,18-19,22H,2,8-10,25H2,1H3,(H,32,33)(H,35,36)(H2,26,27,28,30,34)/p-1/t14?,15-,16?,18?,19+,22-/m1/s1
• InChIKey: FCUYXNLYXQSMME-MGLJVUQPSA-M
• XLogP: 0.20
• TPSA: 225.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.51
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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-(2-amino-2-carboxyethyl)phosphinate?

The IUPAC name of [(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-(2-amino-2-carboxyethyl)phosphinate (CID 59812458) is [(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-(2-amino-2-carboxyethyl)phosphinate.

What is the SMILES notation for [(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-(2-amino-2-carboxyethyl)phosphinate?

The canonical SMILES for [(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-(2-amino-2-carboxyethyl)phosphinate is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CC(N)C(=O)O)C2OC(Cc3ccccc3)O[C@@H]21.

What is the InChIKey of [(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-(2-amino-2-carboxyethyl)phosphinate?

The InChIKey is FCUYXNLYXQSMME-MGLJVUQPSA-M. The full InChI is InChI=1S/C24H30N7O9P/c1-2-26-24(34)30-20-17-21(28-11-27-20)31(12-29-17)22-19-18(39-16(40-19)8-13-6-4-3-5-7-13)15(38-22)9-37-41(35,36)10-14(25)23(32)33/h3-7,11-12,14-16,18-19,22H,2,8-10,25H2,1H3,(H,32,33)(H,35,36)(H2,26,27,28,30,34)/p-1/t14?,15-,16?,18?,19+,22-/m1/s1.

What are the key properties of [(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-(2-amino-2-carboxyethyl)phosphinate?

[(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-(2-amino-2-carboxyethyl)phosphinate has a molecular weight of 590.51 g/mol, XLogP of 0.20, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-(2-amino-2-carboxyethyl)phosphinate is sourced from PubChem (CID 59812458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).