(2R,3S,4R,5R)-2-[[[3-[2-[6-[1-(aminomethyl)cyclopropyl]-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

C30H41N9O3 — CID 162281572

About (2R,3S,4R,5R)-2-[[[3-[2-[6-[1-(aminomethyl)cyclopropyl]-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[[[3-[2-[6-[1-(aminomethyl)cyclopropyl]-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (PubChem CID 162281572) has the molecular formula C30H41N9O3 and a molecular weight of 575.72 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[[[3-[2-[6-[1-(aminomethyl)cyclopropyl]-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2-[[[3-[2-[6-[1-(aminomethyl)cyclopropyl]-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
• PubChem CID: 162281572
• Molecular Formula: C30H41N9O3
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.33
• IUPAC Name: (2R,3S,4R,5R)-2-[[[3-[2-[6-[1-(aminomethyl)cyclopropyl]-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
• SMILES: CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C4(CN)CC4)cc3[nH]2)C1
• InChI: InChI=1S/C30H41N9O3/c1-16(2)38(12-22-25(40)26(41)29(42-22)39-15-35-24-27(32)33-14-34-28(24)39)19-9-17(10-19)3-6-23-36-20-5-4-18(11-21(20)37-23)30(13-31)7-8-30/h4-5,11,14-17,19,22,25-26,29,40-41H,3,6-10,12-13,31H2,1-2H3,(H,36,37)(H2,32,33,34)/t17?,19?,22-,25-,26-,29-/m1/s1
• InChIKey: FTPZIOVOHSLFAJ-XKHGBIBOSA-N
• XLogP: 2.02
• TPSA: 177.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[[[3-[2-[6-[1-(aminomethyl)cyclopropyl]-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?

The IUPAC name of (2R,3S,4R,5R)-2-[[[3-[2-[6-[1-(aminomethyl)cyclopropyl]-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (CID 162281572) is (2R,3S,4R,5R)-2-[[[3-[2-[6-[1-(aminomethyl)cyclopropyl]-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3S,4R,5R)-2-[[[3-[2-[6-[1-(aminomethyl)cyclopropyl]-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?

The canonical SMILES for (2R,3S,4R,5R)-2-[[[3-[2-[6-[1-(aminomethyl)cyclopropyl]-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C4(CN)CC4)cc3[nH]2)C1.

What is the InChIKey of (2R,3S,4R,5R)-2-[[[3-[2-[6-[1-(aminomethyl)cyclopropyl]-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?

The InChIKey is FTPZIOVOHSLFAJ-XKHGBIBOSA-N. The full InChI is InChI=1S/C30H41N9O3/c1-16(2)38(12-22-25(40)26(41)29(42-22)39-15-35-24-27(32)33-14-34-28(24)39)19-9-17(10-19)3-6-23-36-20-5-4-18(11-21(20)37-23)30(13-31)7-8-30/h4-5,11,14-17,19,22,25-26,29,40-41H,3,6-10,12-13,31H2,1-2H3,(H,36,37)(H2,32,33,34)/t17?,19?,22-,25-,26-,29-/m1/s1.

What are the key properties of (2R,3S,4R,5R)-2-[[[3-[2-[6-[1-(aminomethyl)cyclopropyl]-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?

(2R,3S,4R,5R)-2-[[[3-[2-[6-[1-(aminomethyl)cyclopropyl]-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol has a molecular weight of 575.72 g/mol, XLogP of 2.02, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2-[[[3-[2-[6-[1-(aminomethyl)cyclopropyl]-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 162281572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).