[(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

C21H32N5O7P — CID 14775400

IUPAC[(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccc(NP(=O)(N3CC3(C)C)N3CC3(C)C)nc2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C21H32N5O7P/c1-13(27)31-10-16-15(32-14(2)28)9-18(33-16)24-8-7-17(22-19(24)29)23-34(30,25-11-20(25,3)4)26-12-21(26,5)6/h7-8,15-16,18H,9-12H2,1-6H3,(H,22,23,29,30)/t15-,16+,18+,25?,26?,34?/m0/s1
InChIKeyOFGQTPFBAPSFDN-GPDJCHRBSA-N
MW497.49 g/mol
LogP1.73
Rot. Bonds8

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

[(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 14775400) has the molecular formula C21H32N5O7P and a molecular weight of 497.49 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
PubChem CID14775400
Molecular FormulaC21H32N5O7P
Molecular Weight497.49 g/mol
Exact Mass497.20
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccc(NP(=O)(N3CC3(C)C)N3CC3(C)C)nc2=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C21H32N5O7P/c1-13(27)31-10-16-15(32-14(2)28)9-18(33-16)24-8-7-17(22-19(24)29)23-34(30,25-11-20(25,3)4)26-12-21(26,5)6/h7-8,15-16,18H,9-12H2,1-6H3,(H,22,23,29,30)/t15-,16+,18+,25?,26?,34?/m0/s1
InChIKeyOFGQTPFBAPSFDN-GPDJCHRBSA-N
XLogP1.73
TPSA131.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57128979
4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14775402
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 688454
[(2R,3R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 91343339
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 101171819
[(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87408932
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 10864348
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 15946181
[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate
CID 14750584
[(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
[(2R,3S,5R)-5-(5-acetamido-2-oxo-1H-imidazol-3-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100932102
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(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) is [(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ccc(NP(=O)(N3CC3(C)C)N3CC3(C)C)nc2=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
The InChIKey is OFGQTPFBAPSFDN-GPDJCHRBSA-N. The full InChI is InChI=1S/C21H32N5O7P/c1-13(27)31-10-16-15(32-14(2)28)9-18(33-16)24-8-7-17(22-19(24)29)23-34(30,25-11-20(25,3)4)26-12-21(26,5)6/h7-8,15-16,18H,9-12H2,1-6H3,(H,22,23,29,30)/t15-,16+,18+,25?,26?,34?/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 497.49 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-[4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 14775400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).