N-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C20H29N5O5 — CID 137148797

IUPACN-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCCCCOC1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H]1OC1(C)CC1
InChIInChI=1S/C20H29N5O5/c1-5-6-9-28-18-13(30-20(4)7-8-20)17(29-18)25-10-21-12-14(25)22-19(24-16(12)27)23-15(26)11(2)3/h10-11,13,17-18H,5-9H2,1-4H3,(H2,22,23,24,26,27)/t13-,17-,18?/m1/s1
InChIKeyULUICXWVKRFMFR-WROHLXEZSA-N
MW419.48 g/mol
LogP2.32
Rot. Bonds9

About N-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 137148797) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID137148797
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC NameN-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCCCCOC1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H]1OC1(C)CC1
InChIInChI=1S/C20H29N5O5/c1-5-6-9-28-18-13(30-20(4)7-8-20)17(29-18)25-10-21-12-14(25)22-19(24-16(12)27)23-15(26)11(2)3/h10-11,13,17-18H,5-9H2,1-4H3,(H2,22,23,24,26,27)/t13-,17-,18?/m1/s1
InChIKeyULUICXWVKRFMFR-WROHLXEZSA-N
XLogP2.32
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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)-3-(6-aminohexoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137060408
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,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-[(2R,3S,5R)-5-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137132549
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
(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-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
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,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-[(3R,4R,5S)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508867

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 137148797) is N-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CCCCOC1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H]1OC1(C)CC1.
What is the InChIKey of N-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is ULUICXWVKRFMFR-WROHLXEZSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-5-6-9-28-18-13(30-20(4)7-8-20)17(29-18)25-10-21-12-14(25)22-19(24-16(12)27)23-15(26)11(2)3/h10-11,13,17-18H,5-9H2,1-4H3,(H2,22,23,24,26,27)/t13-,17-,18?/m1/s1.
What are the key properties of N-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 419.48 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R)-4-butoxy-3-(1-methylcyclopropyl)oxyoxetan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 137148797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).