2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid

C30H28N6O7 — CID 11962789

About 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid

2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid (PubChem CID 11962789) has the molecular formula C30H28N6O7 and a molecular weight of 584.59 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid
• PubChem CID: 11962789
• Molecular Formula: C30H28N6O7
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.20
• IUPAC Name: 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid
• SMILES: O=C(Nc1ncnc2c1ncn2C1OC(COc2ccccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21)NC1CC1
• InChI: InChI=1S/C30H28N6O7/c37-29(38)19-8-4-5-9-20(19)40-14-21-24-25(43-22(42-24)13-10-17-6-2-1-3-7-17)28(41-21)36-16-33-23-26(31-15-32-27(23)36)35-30(39)34-18-11-12-18/h1-10,13,15-16,18,21-22,24-25,28H,11-12,14H2,(H,37,38)(H2,31,32,34,35,39)/b13-10+/t21?,22-,24?,25?,28?/m0/s1
• InChIKey: ZNHVYZJHBUSWFT-ANNZFTPJSA-N
• XLogP: 3.61
• TPSA: 158.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid?

The IUPAC name of 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid (CID 11962789) is 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid.

What is the SMILES notation for 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid?

The canonical SMILES for 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid is O=C(Nc1ncnc2c1ncn2C1OC(COc2ccccc2C(=O)O)C2O[C@H](/C=C/c3ccccc3)OC21)NC1CC1.

What is the InChIKey of 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid?

The InChIKey is ZNHVYZJHBUSWFT-ANNZFTPJSA-N. The full InChI is InChI=1S/C30H28N6O7/c37-29(38)19-8-4-5-9-20(19)40-14-21-24-25(43-22(42-24)13-10-17-6-2-1-3-7-17)28(41-21)36-16-33-23-26(31-15-32-27(23)36)35-30(39)34-18-11-12-18/h1-10,13,15-16,18,21-22,24-25,28H,11-12,14H2,(H,37,38)(H2,31,32,34,35,39)/b13-10+/t21?,22-,24?,25?,28?/m0/s1.

What are the key properties of 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid?

2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid has a molecular weight of 584.59 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid is sourced from PubChem (CID 11962789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).