N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C18H28N6O5 — CID 170333968

IUPACN-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCO[C@@H]1[C@H](O)[C@@H](CNC(C)C)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C18H28N6O5/c1-8(2)15(26)22-18-21-14-11(16(27)23-18)20-7-24(14)17-13(28-5)12(25)10(29-17)6-19-9(3)4/h7-10,12-13,17,19,25H,6H2,1-5H3,(H2,21,22,23,26,27)/t10-,12-,13-,17-/m1/s1
InChIKeyVTRMGZSSMGXTDO-CNEMSGBDSA-N
MW408.46 g/mol
LogP-0.01
Rot. Bonds7

About N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 170333968) has the molecular formula C18H28N6O5 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID170333968
Molecular FormulaC18H28N6O5
Molecular Weight408.46 g/mol
Exact Mass408.21
IUPAC NameN-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCO[C@@H]1[C@H](O)[C@@H](CNC(C)C)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C18H28N6O5/c1-8(2)15(26)22-18-21-14-11(16(27)23-18)20-7-24(14)17-13(28-5)12(25)10(29-17)6-19-9(3)4/h7-10,12-13,17,19,25H,6H2,1-5H3,(H2,21,22,23,26,27)/t10-,12-,13-,17-/m1/s1
InChIKeyVTRMGZSSMGXTDO-CNEMSGBDSA-N
XLogP-0.01
TPSA143.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide with MolForge

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Related Compounds

(2S,4S,5R)-3-hydroxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylic acid
CID 166026691
N-[9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-methoxyoxan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508895
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
N-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 146242239
N-[9-[(2R,3S,5R)-3-(6-aminohexoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137060408
N-[9-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174045120
N-[9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-pent-4-enoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137060417
N-[9-[(3R,4R,5S)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508867
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289
N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 165006721
2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 158219078
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136710870

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 170333968) is N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CO[C@@H]1[C@H](O)[C@@H](CNC(C)C)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is VTRMGZSSMGXTDO-CNEMSGBDSA-N. The full InChI is InChI=1S/C18H28N6O5/c1-8(2)15(26)22-18-21-14-11(16(27)23-18)20-7-24(14)17-13(28-5)12(25)10(29-17)6-19-9(3)4/h7-10,12-13,17,19,25H,6H2,1-5H3,(H2,21,22,23,26,27)/t10-,12-,13-,17-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 408.46 g/mol, XLogP of -0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 170333968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).