2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide

C18H25N7O4 — CID 71576429

IUPAC2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide
SMILESC#CCCC(N)C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(N(C)C)ncnc32)O[C@@H]1CO
InChIInChI=1S/C18H25N7O4/c1-4-5-6-10(19)17(28)23-12-11(7-26)29-18(14(12)27)25-9-22-13-15(24(2)3)20-8-21-16(13)25/h1,8-12,14,18,26-27H,5-7,19H2,2-3H3,(H,23,28)/t10?,11-,12-,14-,18-/m1/s1
InChIKeyPGZCIYZMCUWHSD-BDALGOTKSA-N
MW403.44 g/mol
LogP-1.63
Rot. Bonds7

About 2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide

2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide (PubChem CID 71576429) has the molecular formula C18H25N7O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide.

Molecular Properties

Compound Name2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide
PubChem CID71576429
Molecular FormulaC18H25N7O4
Molecular Weight403.44 g/mol
Exact Mass403.20
IUPAC Name2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide
SMILESC#CCCC(N)C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(N(C)C)ncnc32)O[C@@H]1CO
InChIInChI=1S/C18H25N7O4/c1-4-5-6-10(19)17(28)23-12-11(7-26)29-18(14(12)27)25-9-22-13-15(24(2)3)20-8-21-16(13)25/h1,8-12,14,18,26-27H,5-7,19H2,2-3H3,(H,23,28)/t10?,11-,12-,14-,18-/m1/s1
InChIKeyPGZCIYZMCUWHSD-BDALGOTKSA-N
XLogP-1.63
TPSA151.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide
CID 71576476
(2R)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 101259169
(2S)-2-amino-N-[(2S,3S)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 134692731
2-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 6602487
2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;dihydrochloride
CID 2724364
2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 71576432
2-amino-3-(4-azidophenyl)-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 53463361
[1-[[(2R,3R,4S,5S)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium
CID 25201034
2-amino-N-[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-fluoropentanamide
CID 126489267
(2S)-2-amino-N-[(2S,3S,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 177378037
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
2-amino-N-[(2S,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]pentanamide
CID 137061818

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide?
The IUPAC name of 2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide (CID 71576429) is 2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide.
What is the SMILES notation for 2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide?
The canonical SMILES for 2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide is C#CCCC(N)C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(N(C)C)ncnc32)O[C@@H]1CO.
What is the InChIKey of 2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide?
The InChIKey is PGZCIYZMCUWHSD-BDALGOTKSA-N. The full InChI is InChI=1S/C18H25N7O4/c1-4-5-6-10(19)17(28)23-12-11(7-26)29-18(14(12)27)25-9-22-13-15(24(2)3)20-8-21-16(13)25/h1,8-12,14,18,26-27H,5-7,19H2,2-3H3,(H,23,28)/t10?,11-,12-,14-,18-/m1/s1.
What are the key properties of 2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide?
2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide has a molecular weight of 403.44 g/mol, XLogP of -1.63, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide is sourced from PubChem (CID 71576429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).