benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate

C34H35N5O11 — CID 11251010

About benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate

benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11251010) has the molecular formula C34H35N5O11 and a molecular weight of 689.68 g/mol. Its IUPAC name is benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 11251010
• Molecular Formula: C34H35N5O11
• Molecular Weight: 689.68 g/mol
• Exact Mass: 689.23
• IUPAC Name: benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(C[C@H](NC(=O)OCc4ccccc4)C(=O)OCc4ccccc4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C34H35N5O11/c1-20(40)45-17-27-29(48-21(2)41)30(49-22(3)42)32(50-27)39-19-37-28-25(35-18-36-31(28)39)14-26(33(43)46-15-23-10-6-4-7-11-23)38-34(44)47-16-24-12-8-5-9-13-24/h4-13,18-19,26-27,29-30,32H,14-17H2,1-3H3,(H,38,44)/t26-,27+,29+,30+,32+/m0/s1
• InChIKey: SFHXSDVCCDIIQX-KSSBIAHCSA-N
• XLogP: 2.73
• TPSA: 196.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.68
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate (CID 11251010) is benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(C[C@H](NC(=O)OCc4ccccc4)C(=O)OCc4ccccc4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is SFHXSDVCCDIIQX-KSSBIAHCSA-N. The full InChI is InChI=1S/C34H35N5O11/c1-20(40)45-17-27-29(48-21(2)41)30(49-22(3)42)32(50-27)39-19-37-28-25(35-18-36-31(28)39)14-26(33(43)46-15-23-10-6-4-7-11-23)38-34(44)47-16-24-12-8-5-9-13-24/h4-13,18-19,26-27,29-30,32H,14-17H2,1-3H3,(H,38,44)/t26-,27+,29+,30+,32+/m0/s1.

What are the key properties of benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate?

benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 689.68 g/mol, XLogP of 2.73, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11251010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).