(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol

C20H35N5O3 — CID 166015426

IUPAC(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol
SMILESCCCCCCCCCO[C@H]1C(O)[C@@H](CC)O[C@H]1N1C=NC2C(N)=NC=NC21
InChIInChI=1S/C20H35N5O3/c1-3-5-6-7-8-9-10-11-27-17-16(26)14(4-2)28-20(17)25-13-24-15-18(21)22-12-23-19(15)25/h12-17,19-20,26H,3-11H2,1-2H3,(H2,21,22,23)/t14-,15?,16?,17+,19?,20-/m1/s1
InChIKeyXYBZFVQSKZEALO-HEWGSVBCSA-N
MW393.53 g/mol
LogP2.06
Rot. Bonds11

About (2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol

(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol (PubChem CID 166015426) has the molecular formula C20H35N5O3 and a molecular weight of 393.53 g/mol. Its IUPAC name is (2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol.

Molecular Properties

Compound Name(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol
PubChem CID166015426
Molecular FormulaC20H35N5O3
Molecular Weight393.53 g/mol
Exact Mass393.27
IUPAC Name(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol
SMILESCCCCCCCCCO[C@H]1C(O)[C@@H](CC)O[C@H]1N1C=NC2C(N)=NC=NC21
InChIInChI=1S/C20H35N5O3/c1-3-5-6-7-8-9-10-11-27-17-16(26)14(4-2)28-20(17)25-13-24-15-18(21)22-12-23-19(15)25/h12-17,19-20,26H,3-11H2,1-2H3,(H2,21,22,23)/t14-,15?,16?,17+,19?,20-/m1/s1
InChIKeyXYBZFVQSKZEALO-HEWGSVBCSA-N
XLogP2.06
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol?
The IUPAC name of (2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol (CID 166015426) is (2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol.
What is the SMILES notation for (2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol?
The canonical SMILES for (2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol is CCCCCCCCCO[C@H]1C(O)[C@@H](CC)O[C@H]1N1C=NC2C(N)=NC=NC21.
What is the InChIKey of (2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol?
The InChIKey is XYBZFVQSKZEALO-HEWGSVBCSA-N. The full InChI is InChI=1S/C20H35N5O3/c1-3-5-6-7-8-9-10-11-27-17-16(26)14(4-2)28-20(17)25-13-24-15-18(21)22-12-23-19(15)25/h12-17,19-20,26H,3-11H2,1-2H3,(H2,21,22,23)/t14-,15?,16?,17+,19?,20-/m1/s1.
What are the key properties of (2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol?
(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol has a molecular weight of 393.53 g/mol, XLogP of 2.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol is sourced from PubChem (CID 166015426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).