2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide

C19H29N7O10 — CID 163057566

About 2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide

2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide (PubChem CID 163057566) has the molecular formula C19H29N7O10 and a molecular weight of 515.48 g/mol. Its IUPAC name is 2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide.

Molecular Properties

• Compound Name: 2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide
• PubChem CID: 163057566
• Molecular Formula: C19H29N7O10
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.20
• IUPAC Name: 2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide
• SMILES: CC(O)C(NC(=O)Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O)C(=O)NC(CO)(CO)CO
• InChI: InChI=1S/C19H29N7O10/c1-8(31)10(16(34)25-19(3-28,4-29)5-30)23-18(35)24-14-11-15(21-6-20-14)26(7-22-11)17-13(33)12(32)9(2-27)36-17/h6-10,12-13,17,27-33H,2-5H2,1H3,(H,25,34)(H2,20,21,23,24,35)
• InChIKey: HFKIWPZHEBPERY-UHFFFAOYSA-N
• XLogP: -4.86
• TPSA: 264.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	-4.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide?

The IUPAC name of 2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide (CID 163057566) is 2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide.

What is the SMILES notation for 2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide?

The canonical SMILES for 2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide is CC(O)C(NC(=O)Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O)C(=O)NC(CO)(CO)CO.

What is the InChIKey of 2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide?

The InChIKey is HFKIWPZHEBPERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O10/c1-8(31)10(16(34)25-19(3-28,4-29)5-30)23-18(35)24-14-11-15(21-6-20-14)26(7-22-11)17-13(33)12(32)9(2-27)36-17/h6-10,12-13,17,27-33H,2-5H2,1H3,(H,25,34)(H2,20,21,23,24,35).

What are the key properties of 2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide?

2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide has a molecular weight of 515.48 g/mol, XLogP of -4.86, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide is sourced from PubChem (CID 163057566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).