[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate

C21H21N7O7 — CID 69197910

About [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate

[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 69197910) has the molecular formula C21H21N7O7 and a molecular weight of 483.44 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 69197910
• Molecular Formula: C21H21N7O7
• Molecular Weight: 483.44 g/mol
• Exact Mass: 483.15
• IUPAC Name: [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(Nc4cc[nH]c4)nc(C#N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C21H21N7O7/c1-10(29)32-8-14-17(33-11(2)30)18(34-12(3)31)21(35-14)28-9-24-16-19(25-13-4-5-23-7-13)26-15(6-22)27-20(16)28/h4-5,7,9,14,17-18,21,23H,8H2,1-3H3,(H,25,26,27)/t14-,17+,18+,21+/m0/s1
• InChIKey: BDNJLSFUYYLZEE-QMLHBMHXSA-N
• XLogP: 1.09
• TPSA: 183.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.44
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate (CID 69197910) is [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(Nc4cc[nH]c4)nc(C#N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is BDNJLSFUYYLZEE-QMLHBMHXSA-N. The full InChI is InChI=1S/C21H21N7O7/c1-10(29)32-8-14-17(33-11(2)30)18(34-12(3)31)21(35-14)28-9-24-16-19(25-13-4-5-23-7-13)26-15(6-22)27-20(16)28/h4-5,7,9,14,17-18,21,23H,8H2,1-3H3,(H,25,26,27)/t14-,17+,18+,21+/m0/s1.

What are the key properties of [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 483.44 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 69197910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).