3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide

C22H30N6O5 — CID 67481158

IUPAC3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide
SMILESNC(=O)CC[C@@H]1O[C@@H](n2cnc3c(N)nc(CC#CC4CCC(CO)CC4)nc32)[C@H](O)[C@H]1O
InChIInChI=1S/C22H30N6O5/c23-15(30)9-8-14-18(31)19(32)22(33-14)28-11-25-17-20(24)26-16(27-21(17)28)3-1-2-12-4-6-13(10-29)7-5-12/h11-14,18-19,22,29,31-32H,3-10H2,(H2,23,30)(H2,24,26,27)/t12?,13?,14-,18-,19+,22+/m0/s1
InChIKeyCLGLJMZAFMLGFK-QAOIEHLYSA-N
MW458.52 g/mol
LogP-0.36
Rot. Bonds6

About 3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide

3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide (PubChem CID 67481158) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide
PubChem CID67481158
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC Name3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide
SMILESNC(=O)CC[C@@H]1O[C@@H](n2cnc3c(N)nc(CC#CC4CCC(CO)CC4)nc32)[C@H](O)[C@H]1O
InChIInChI=1S/C22H30N6O5/c23-15(30)9-8-14-18(31)19(32)22(33-14)28-11-25-17-20(24)26-16(27-21(17)28)3-1-2-12-4-6-13(10-29)7-5-12/h11-14,18-19,22,29,31-32H,3-10H2,(H2,23,30)(H2,24,26,27)/t12?,13?,14-,18-,19+,22+/m0/s1
InChIKeyCLGLJMZAFMLGFK-QAOIEHLYSA-N
XLogP-0.36
TPSA182.63 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide
CID 57200815
3-[(2R,3S,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propanamide
CID 46874719
(2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57277694
4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide
CID 123164013
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,5R)-2-[6-amino-2-(2-cyclopentylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57030250
(2R,3R,4S,5R)-2-[6-amino-2-[2-(thian-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 18646146
2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842857
(3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874471
(2R,5R)-2-(6-amino-2-ethynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89259724

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide?
The IUPAC name of 3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide (CID 67481158) is 3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide.
What is the SMILES notation for 3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide?
The canonical SMILES for 3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide is NC(=O)CC[C@@H]1O[C@@H](n2cnc3c(N)nc(CC#CC4CCC(CO)CC4)nc32)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide?
The InChIKey is CLGLJMZAFMLGFK-QAOIEHLYSA-N. The full InChI is InChI=1S/C22H30N6O5/c23-15(30)9-8-14-18(31)19(32)22(33-14)28-11-25-17-20(24)26-16(27-21(17)28)3-1-2-12-4-6-13(10-29)7-5-12/h11-14,18-19,22,29,31-32H,3-10H2,(H2,23,30)(H2,24,26,27)/t12?,13?,14-,18-,19+,22+/m0/s1.
What are the key properties of 3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide?
3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide has a molecular weight of 458.52 g/mol, XLogP of -0.36, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide is sourced from PubChem (CID 67481158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).