1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate

C20H27N5O12 — CID 10256414

IUPAC1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCC(=O)OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N5O12/c1-8-5-25(20(33)22-18(8)31)12-4-9(23-24-21)10(36-12)6-34-13(26)2-3-14(27)35-7-11-15(28)16(29)17(30)19(32)37-11/h5,9-12,15-17,19,28-30,32H,2-4,6-7H2,1H3,(H,22,31,33)/t9-,10+,11+,12+,15+,16-,17+,19+/m0/s1
InChIKeyVMIYZHQVDYSJCO-VBLWOKDSSA-N
MW529.46 g/mol
LogP-2.52
Rot. Bonds9

About 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate

1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate (PubChem CID 10256414) has the molecular formula C20H27N5O12 and a molecular weight of 529.46 g/mol. Its IUPAC name is 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate.

Molecular Properties

Compound Name1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
PubChem CID10256414
Molecular FormulaC20H27N5O12
Molecular Weight529.46 g/mol
Exact Mass529.17
IUPAC Name1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCC(=O)OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H27N5O12/c1-8-5-25(20(33)22-18(8)31)12-4-9(23-24-21)10(36-12)6-34-13(26)2-3-14(27)35-7-11-15(28)16(29)17(30)19(32)37-11/h5,9-12,15-17,19,28-30,32H,2-4,6-7H2,1H3,(H,22,31,33)/t9-,10+,11+,12+,15+,16-,17+,19+/m0/s1
InChIKeyVMIYZHQVDYSJCO-VBLWOKDSSA-N
XLogP-2.52
TPSA255.60 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 5-2.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate with MolForge

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Related Compounds

bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate
CID 58777178
5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid
CID 161415417
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hexadecyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl phosphate
CID 503718
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl prop-2-enyl carbonate
CID 10712893
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate
CID 10981802
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
1-[(2R,4S,5S)-4-azido-5-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10131228

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate?
The IUPAC name of 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate (CID 10256414) is 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate.
What is the SMILES notation for 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate?
The canonical SMILES for 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate is Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCC(=O)OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate?
The InChIKey is VMIYZHQVDYSJCO-VBLWOKDSSA-N. The full InChI is InChI=1S/C20H27N5O12/c1-8-5-25(20(33)22-18(8)31)12-4-9(23-24-21)10(36-12)6-34-13(26)2-3-14(27)35-7-11-15(28)16(29)17(30)19(32)37-11/h5,9-12,15-17,19,28-30,32H,2-4,6-7H2,1H3,(H,22,31,33)/t9-,10+,11+,12+,15+,16-,17+,19+/m0/s1.
What are the key properties of 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate?
1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate has a molecular weight of 529.46 g/mol, XLogP of -2.52, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate is sourced from PubChem (CID 10256414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).