(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-cyclohexylacetamide

C18H27N7O4 — CID 44601609

IUPAC(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-cyclohexylacetamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)C2CCCCC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H27N7O4/c19-11(9-4-2-1-3-5-9)17(28)21-6-10-13(26)14(27)18(29-10)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,18,26-27H,1-6,19H2,(H,21,28)(H2,20,22,23)/t10-,11+,13-,14-,18-/m1/s1
InChIKeyBVMDVYSPNWXKKX-DTOGACSWSA-N
MW405.46 g/mol
LogP-0.95
Rot. Bonds5

About (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-cyclohexylacetamide

(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-cyclohexylacetamide (PubChem CID 44601609) has the molecular formula C18H27N7O4 and a molecular weight of 405.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-cyclohexylacetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-cyclohexylacetamide
PubChem CID44601609
Molecular FormulaC18H27N7O4
Molecular Weight405.46 g/mol
Exact Mass405.21
IUPAC Name(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-cyclohexylacetamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)C2CCCCC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H27N7O4/c19-11(9-4-2-1-3-5-9)17(28)21-6-10-13(26)14(27)18(29-10)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,18,26-27H,1-6,19H2,(H,21,28)(H2,20,22,23)/t10-,11+,13-,14-,18-/m1/s1
InChIKeyBVMDVYSPNWXKKX-DTOGACSWSA-N
XLogP-0.95
TPSA174.43 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-cyclohexylacetamide?
The IUPAC name of (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-cyclohexylacetamide (CID 44601609) is (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-cyclohexylacetamide.
What is the SMILES notation for (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-cyclohexylacetamide?
The canonical SMILES for (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-cyclohexylacetamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)C2CCCCC2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-cyclohexylacetamide?
The InChIKey is BVMDVYSPNWXKKX-DTOGACSWSA-N. The full InChI is InChI=1S/C18H27N7O4/c19-11(9-4-2-1-3-5-9)17(28)21-6-10-13(26)14(27)18(29-10)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,18,26-27H,1-6,19H2,(H,21,28)(H2,20,22,23)/t10-,11+,13-,14-,18-/m1/s1.
What are the key properties of (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-cyclohexylacetamide?
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-cyclohexylacetamide has a molecular weight of 405.46 g/mol, XLogP of -0.95, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-cyclohexylacetamide is sourced from PubChem (CID 44601609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).