ethyl 3-chloro-2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate

C30H31ClN6O7 — CID 11962461

About ethyl 3-chloro-2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate

ethyl 3-chloro-2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate (PubChem CID 11962461) has the molecular formula C30H31ClN6O7 and a molecular weight of 623.07 g/mol. Its IUPAC name is ethyl 3-chloro-2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-chloro-2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate
• PubChem CID: 11962461
• Molecular Formula: C30H31ClN6O7
• Molecular Weight: 623.07 g/mol
• Exact Mass: 622.19
• IUPAC Name: ethyl 3-chloro-2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1OC(COCc2c(Cl)cccc2C(=O)OCC)C2O[C@@H](c3ccccc3)OC21
• InChI: InChI=1S/C30H31ClN6O7/c1-3-32-30(39)36-25-22-26(34-15-33-25)37(16-35-22)27-24-23(43-29(44-24)17-9-6-5-7-10-17)21(42-27)14-40-13-19-18(28(38)41-4-2)11-8-12-20(19)31/h5-12,15-16,21,23-24,27,29H,3-4,13-14H2,1-2H3,(H2,32,33,34,36,39)/t21?,23?,24?,27?,29-/m1/s1
• InChIKey: OYMYQDTZZNUNPO-ZSBIFVROSA-N
• XLogP: 4.39
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.07
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate?

The IUPAC name of ethyl 3-chloro-2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate (CID 11962461) is ethyl 3-chloro-2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate.

What is the SMILES notation for ethyl 3-chloro-2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate?

The canonical SMILES for ethyl 3-chloro-2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate is CCNC(=O)Nc1ncnc2c1ncn2C1OC(COCc2c(Cl)cccc2C(=O)OCC)C2O[C@@H](c3ccccc3)OC21.

What is the InChIKey of ethyl 3-chloro-2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate?

The InChIKey is OYMYQDTZZNUNPO-ZSBIFVROSA-N. The full InChI is InChI=1S/C30H31ClN6O7/c1-3-32-30(39)36-25-22-26(34-15-33-25)37(16-35-22)27-24-23(43-29(44-24)17-9-6-5-7-10-17)21(42-27)14-40-13-19-18(28(38)41-4-2)11-8-12-20(19)31/h5-12,15-16,21,23-24,27,29H,3-4,13-14H2,1-2H3,(H2,32,33,34,36,39)/t21?,23?,24?,27?,29-/m1/s1.

What are the key properties of ethyl 3-chloro-2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate?

ethyl 3-chloro-2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate has a molecular weight of 623.07 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-chloro-2-[[(2R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoate is sourced from PubChem (CID 11962461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).