N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide

C21H27N5O6 — CID 135912817

IUPACN-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide
SMILESO=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N5O6/c27-7-12-14(28)15(29)18(32-12)26-8-22-13-16(26)23-20(24-17(13)30)25-19(31)21-4-9-1-10(5-21)3-11(2-9)6-21/h8-12,14-15,18,27-29H,1-7H2,(H2,23,24,25,30,31)/t9?,10?,11?,12-,14-,15+,18-,21?/m1/s1
InChIKeyDXSQNFBMTNTWJN-PYYVJXOASA-N
MW445.48 g/mol
LogP-0.11
Rot. Bonds4

About N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide

N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide (PubChem CID 135912817) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide
PubChem CID135912817
Molecular FormulaC21H27N5O6
Molecular Weight445.48 g/mol
Exact Mass445.20
IUPAC NameN-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide
SMILESO=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N5O6/c27-7-12-14(28)15(29)18(32-12)26-8-22-13-16(26)23-20(24-17(13)30)25-19(31)21-4-9-1-10(5-21)3-11(2-9)6-21/h8-12,14-15,18,27-29H,1-7H2,(H2,23,24,25,30,31)/t9?,10?,11?,12-,14-,15+,18-,21?/m1/s1
InChIKeyDXSQNFBMTNTWJN-PYYVJXOASA-N
XLogP-0.11
TPSA162.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

[6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea
CID 135457385
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904
N-[9-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 137263780
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(propylamino)-1H-purin-6-one
CID 135501950
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
2-(diethoxyphosphorylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135507212
N-[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide
CID 137161132
9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-1H-purin-6-one
CID 135976831
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-hydroxybutan-2-yl]amino]-1H-purin-6-one
CID 136709108
(2R)-N-[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 135769266

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide (CID 135912817) is N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide is O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide?
The InChIKey is DXSQNFBMTNTWJN-PYYVJXOASA-N. The full InChI is InChI=1S/C21H27N5O6/c27-7-12-14(28)15(29)18(32-12)26-8-22-13-16(26)23-20(24-17(13)30)25-19(31)21-4-9-1-10(5-21)3-11(2-9)6-21/h8-12,14-15,18,27-29H,1-7H2,(H2,23,24,25,30,31)/t9?,10?,11?,12-,14-,15+,18-,21?/m1/s1.
What are the key properties of N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide?
N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide has a molecular weight of 445.48 g/mol, XLogP of -0.11, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 135912817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).