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

C25H27N7O6 — CID 91528267

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

2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]acetic acid (PubChem CID 91528267) has the molecular formula C25H27N7O6 and a molecular weight of 521.53 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]acetic acid
• PubChem CID: 91528267
• Molecular Formula: C25H27N7O6
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.20
• IUPAC Name: 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]acetic acid
• SMILES: O=C(O)CNCC1OC(n2cnc3c(NC(=O)NC4CC4)ncnc32)C2O[C@@H](C=Cc3ccccc3)OC12
• InChI: InChI=1S/C25H27N7O6/c33-17(34)11-26-10-16-20-21(38-18(37-20)9-6-14-4-2-1-3-5-14)24(36-16)32-13-29-19-22(27-12-28-23(19)32)31-25(35)30-15-7-8-15/h1-6,9,12-13,15-16,18,20-21,24,26H,7-8,10-11H2,(H,33,34)(H2,27,28,30,31,35)/t16?,18-,20?,21?,24?/m0/s1
• InChIKey: LYKBNHFAUVYPJV-FNPJCYKXSA-N
• XLogP: 1.51
• TPSA: 161.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]acetic acid (CID 91528267) is 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]acetic acid.

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

The canonical SMILES for 2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]acetic acid is O=C(O)CNCC1OC(n2cnc3c(NC(=O)NC4CC4)ncnc32)C2O[C@@H](C=Cc3ccccc3)OC12.

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

The InChIKey is LYKBNHFAUVYPJV-FNPJCYKXSA-N. The full InChI is InChI=1S/C25H27N7O6/c33-17(34)11-26-10-16-20-21(38-18(37-20)9-6-14-4-2-1-3-5-14)24(36-16)32-13-29-19-22(27-12-28-23(19)32)31-25(35)30-15-7-8-15/h1-6,9,12-13,15-16,18,20-21,24,26H,7-8,10-11H2,(H,33,34)(H2,27,28,30,31,35)/t16?,18-,20?,21?,24?/m0/s1.

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

2-[[(2S)-4-[6-(cyclopropylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]acetic acid has a molecular weight of 521.53 g/mol, XLogP of 1.51, 9 rotatable bonds, 4 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-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]acetic acid is sourced from PubChem (CID 91528267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).