N-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide

C19H31N5O5 — CID 166015497

IUPACN-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide
SMILESCC[C@H]1O[C@@H](N2C=NC3C(C)NC(NC(=O)C(C)C)=NC32)[C@@H](OCC(C)=O)C1O
InChIInChI=1S/C19H31N5O5/c1-6-12-14(26)15(28-7-10(4)25)18(29-12)24-8-20-13-11(5)21-19(22-16(13)24)23-17(27)9(2)3/h8-9,11-16,18,26H,6-7H2,1-5H3,(H2,21,22,23,27)/t11?,12-,13?,14?,15+,16?,18-/m1/s1
InChIKeyKUSIZJLPQIFLMT-TTYLJIEASA-N
MW409.49 g/mol
LogP-0.39
Rot. Bonds6

About N-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide

N-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide (PubChem CID 166015497) has the molecular formula C19H31N5O5 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide
PubChem CID166015497
Molecular FormulaC19H31N5O5
Molecular Weight409.49 g/mol
Exact Mass409.23
IUPAC NameN-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide
SMILESCC[C@H]1O[C@@H](N2C=NC3C(C)NC(NC(=O)C(C)C)=NC32)[C@@H](OCC(C)=O)C1O
InChIInChI=1S/C19H31N5O5/c1-6-12-14(26)15(28-7-10(4)25)18(29-12)24-8-20-13-11(5)21-19(22-16(13)24)23-17(27)9(2)3/h8-9,11-16,18,26H,6-7H2,1-5H3,(H2,21,22,23,27)/t11?,12-,13?,14?,15+,16?,18-/m1/s1
InChIKeyKUSIZJLPQIFLMT-TTYLJIEASA-N
XLogP-0.39
TPSA124.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide (CID 166015497) is N-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide is CC[C@H]1O[C@@H](N2C=NC3C(C)NC(NC(=O)C(C)C)=NC32)[C@@H](OCC(C)=O)C1O.
What is the InChIKey of N-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide?
The InChIKey is KUSIZJLPQIFLMT-TTYLJIEASA-N. The full InChI is InChI=1S/C19H31N5O5/c1-6-12-14(26)15(28-7-10(4)25)18(29-12)24-8-20-13-11(5)21-19(22-16(13)24)23-17(27)9(2)3/h8-9,11-16,18,26H,6-7H2,1-5H3,(H2,21,22,23,27)/t11?,12-,13?,14?,15+,16?,18-/m1/s1.
What are the key properties of N-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide?
N-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide has a molecular weight of 409.49 g/mol, XLogP of -0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 166015497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).