[(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

C24H26N4O6 — CID 175676929

IUPAC[(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(Nc3cc4ccccc4cc3N)nc2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C24H26N4O6/c1-13-11-28(22-10-20(33-15(3)30)21(34-22)12-32-14(2)29)24(31)27-23(13)26-19-9-17-7-5-4-6-16(17)8-18(19)25/h4-9,11,20-22H,10,12,25H2,1-3H3,(H,26,27,31)/t20-,21+,22+/m0/s1
InChIKeyUXKBSVOFFCSPRM-BHDDXSALSA-N
MW466.49 g/mol
LogP2.81
Rot. Bonds6

About [(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 175676929) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID175676929
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(Nc3cc4ccccc4cc3N)nc2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C24H26N4O6/c1-13-11-28(22-10-20(33-15(3)30)21(34-22)12-32-14(2)29)24(31)27-23(13)26-19-9-17-7-5-4-6-16(17)8-18(19)25/h4-9,11,20-22H,10,12,25H2,1-3H3,(H,26,27,31)/t20-,21+,22+/m0/s1
InChIKeyUXKBSVOFFCSPRM-BHDDXSALSA-N
XLogP2.81
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87408932
[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57128979
[(2R,3R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 91343339
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 139882678
[(2R,3S,5S)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792084
[(2R,3S,5R)-5-(5-acetamido-2-oxo-1H-imidazol-3-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100932102
[3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 22088425
[(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 14775400
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
[(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67463807

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 175676929) is [(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(C)c(Nc3cc4ccccc4cc3N)nc2=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is UXKBSVOFFCSPRM-BHDDXSALSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-13-11-28(22-10-20(33-15(3)30)21(34-22)12-32-14(2)29)24(31)27-23(13)26-19-9-17-7-5-4-6-16(17)8-18(19)25/h4-9,11,20-22H,10,12,25H2,1-3H3,(H,26,27,31)/t20-,21+,22+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 466.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 175676929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).