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

C22H35N5O6Sn — CID 154010853

IUPACN-[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
SMILESCCCC[Sn]1(CCCC)OC2C(O1)[C@@H](CO)O[C@H]2n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C14H17N5O6.2C4H9.Sn/c1-5(2)11(23)17-14-16-10-7(12(24)18-14)15-4-19(10)13-9(22)8(21)6(3-20)25-13;2*1-3-4-2;/h4-6,8-9,13,20H,3H2,1-2H3,(H2,16,17,18,23,24);2*1,3-4H2,2H3;/q-2;;;+2/t6-,8?,9?,13-;;;/m1.../s1
InChIKeyZIYTWHKKSNQVBF-SRZWTESBSA-N
MW584.26 g/mol
LogP2.43
Rot. Bonds10

About 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

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 (PubChem CID 154010853) has the molecular formula C22H35N5O6Sn and a molecular weight of 584.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID154010853
Molecular FormulaC22H35N5O6Sn
Molecular Weight584.26 g/mol
Exact Mass585.16
IUPAC NameN-[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
SMILESCCCC[Sn]1(CCCC)OC2C(O1)[C@@H](CO)O[C@H]2n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
InChIInChI=1S/C14H17N5O6.2C4H9.Sn/c1-5(2)11(23)17-14-16-10-7(12(24)18-14)15-4-19(10)13-9(22)8(21)6(3-20)25-13;2*1-3-4-2;/h4-6,8-9,13,20H,3H2,1-2H3,(H2,16,17,18,23,24);2*1,3-4H2,2H3;/q-2;;;+2/t6-,8?,9?,13-;;;/m1.../s1
InChIKeyZIYTWHKKSNQVBF-SRZWTESBSA-N
XLogP2.43
TPSA140.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.26
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
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)-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,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
CID 174232702
N-[9-[(2R,3R,4S,5S)-4-(2-azidoethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155766261
[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 137133626
[(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,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,4Z,5S)-3-fluoro-4-hydroxyimino-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 168819400

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[Sn]1(CCCC)OC2C(O1)[C@@H](CO)O[C@H]2n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.
What is the InChIKey of 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?
The InChIKey is ZIYTWHKKSNQVBF-SRZWTESBSA-N. The full InChI is InChI=1S/C14H17N5O6.2C4H9.Sn/c1-5(2)11(23)17-14-16-10-7(12(24)18-14)15-4-19(10)13-9(22)8(21)6(3-20)25-13;2*1-3-4-2;/h4-6,8-9,13,20H,3H2,1-2H3,(H2,16,17,18,23,24);2*1,3-4H2,2H3;/q-2;;;+2/t6-,8?,9?,13-;;;/m1.../s1.
What are the key properties of 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?
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 has a molecular weight of 584.26 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154010853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).