N-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C30H51N5O6 — CID 146242239

IUPACN-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCCCCCCCCCCCCCCCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C30H51N5O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-40-25-24(37)22(19-36)41-29(25)35-20-31-23-26(35)32-30(34-28(23)39)33-27(38)21(2)3/h20-22,24-25,29,36-37H,4-19H2,1-3H3,(H2,32,33,34,38,39)/t22-,24-,25-,29-/m1/s1
InChIKeyIDAKAOJFRJNVIS-UQCYUJMQSA-N
MW577.77 g/mol
LogP4.83
Rot. Bonds20

About N-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 146242239) has the molecular formula C30H51N5O6 and a molecular weight of 577.77 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID146242239
Molecular FormulaC30H51N5O6
Molecular Weight577.77 g/mol
Exact Mass577.38
IUPAC NameN-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCCCCCCCCCCCCCCCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C30H51N5O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-40-25-24(37)22(19-36)41-29(25)35-20-31-23-26(35)32-30(34-28(23)39)33-27(38)21(2)3/h20-22,24-25,29,36-37H,4-19H2,1-3H3,(H2,32,33,34,38,39)/t22-,24-,25-,29-/m1/s1
InChIKeyIDAKAOJFRJNVIS-UQCYUJMQSA-N
XLogP4.83
TPSA151.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.77
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-pent-4-enoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137060417
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-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 154277937
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,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 170333968
N-[9-[(4R,6R)-2,2-dibutyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 154010853
N-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137148797
bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
CID 174232702
[(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146945686
N-[9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-[2-[(sulfanylidene-λ5-phosphanylidyne)methoxy]ethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 175890592

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of 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) is N-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CCCCCCCCCCCCCCCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is IDAKAOJFRJNVIS-UQCYUJMQSA-N. The full InChI is InChI=1S/C30H51N5O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-40-25-24(37)22(19-36)41-29(25)35-20-31-23-26(35)32-30(34-28(23)39)33-27(38)21(2)3/h20-22,24-25,29,36-37H,4-19H2,1-3H3,(H2,32,33,34,38,39)/t22-,24-,25-,29-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,3R,4R,5R)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 577.77 g/mol, XLogP of 4.83, 20 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)-3-hexadecoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 146242239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).