2-[1-[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylamino]ethyl]guanidine

C14H23N9O4 — CID 66856589

About 2-[1-[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylamino]ethyl]guanidine

2-[1-[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylamino]ethyl]guanidine (PubChem CID 66856589) has the molecular formula C14H23N9O4 and a molecular weight of 381.40 g/mol. Its IUPAC name is 2-[1-[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylamino]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[1-[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylamino]ethyl]guanidine
• PubChem CID: 66856589
• Molecular Formula: C14H23N9O4
• Molecular Weight: 381.40 g/mol
• Exact Mass: 381.19
• IUPAC Name: 2-[1-[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylamino]ethyl]guanidine
• SMILES: CC(N=C(N)N)N(C)C(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C14H23N9O4/c1-5(21-14(16)17)22(2)12(26)9-7(24)8(25)13(27-9)23-4-20-6-10(15)18-3-19-11(6)23/h3-5,7-9,12-13,24-26H,1-2H3,(H2,15,18,19)(H4,16,17,21)/t5?,7-,8+,9-,12?,13+/m0/s1
• InChIKey: ZDNYUVXWQAONHQ-YKKJTRNISA-N
• XLogP: -3.10
• TPSA: 207.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	381.40
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylamino]ethyl]guanidine?

The IUPAC name of 2-[1-[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylamino]ethyl]guanidine (CID 66856589) is 2-[1-[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylamino]ethyl]guanidine.

What is the SMILES notation for 2-[1-[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylamino]ethyl]guanidine?

The canonical SMILES for 2-[1-[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylamino]ethyl]guanidine is CC(N=C(N)N)N(C)C(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-[1-[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylamino]ethyl]guanidine?

The InChIKey is ZDNYUVXWQAONHQ-YKKJTRNISA-N. The full InChI is InChI=1S/C14H23N9O4/c1-5(21-14(16)17)22(2)12(26)9-7(24)8(25)13(27-9)23-4-20-6-10(15)18-3-19-11(6)23/h3-5,7-9,12-13,24-26H,1-2H3,(H2,15,18,19)(H4,16,17,21)/t5?,7-,8+,9-,12?,13+/m0/s1.

What are the key properties of 2-[1-[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylamino]ethyl]guanidine?

2-[1-[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylamino]ethyl]guanidine has a molecular weight of 381.40 g/mol, XLogP of -3.10, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-methylamino]ethyl]guanidine is sourced from PubChem (CID 66856589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).