bis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate

C20H25N10O14P — CID 56636931

IUPACbis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate
SMILESCc1cn([C@H]2C[C@@](O)(N=[N+]=[N-])[C@@H](C(O)OP(=O)(O)OC(O)[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@]3(O)N=[N+]=[N-])O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N10O14P/c1-7-5-29(17(35)23-13(7)31)9-3-19(37,25-27-21)11(41-9)15(33)43-45(39,40)44-16(34)12-20(38,26-28-22)4-10(42-12)30-6-8(2)14(32)24-18(30)36/h5-6,9-12,15-16,33-34,37-38H,3-4H2,1-2H3,(H,39,40)(H,23,31,35)(H,24,32,36)/t9-,10-,11-,12-,15?,16?,19+,20+/m1/s1
InChIKeyGDODFXRJWBBQFC-HEKSXWHCSA-N
MW660.45 g/mol
LogP-1.95
Rot. Bonds10

About bis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate

bis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate (PubChem CID 56636931) has the molecular formula C20H25N10O14P and a molecular weight of 660.45 g/mol. Its IUPAC name is bis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate
PubChem CID56636931
Molecular FormulaC20H25N10O14P
Molecular Weight660.45 g/mol
Exact Mass660.13
IUPAC Namebis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate
SMILESCc1cn([C@H]2C[C@@](O)(N=[N+]=[N-])[C@@H](C(O)OP(=O)(O)OC(O)[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@]3(O)N=[N+]=[N-])O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N10O14P/c1-7-5-29(17(35)23-13(7)31)9-3-19(37,25-27-21)11(41-9)15(33)43-45(39,40)44-16(34)12-20(38,26-28-22)4-10(42-12)30-6-8(2)14(32)24-18(30)36/h5-6,9-12,15-16,33-34,37-38H,3-4H2,1-2H3,(H,39,40)(H,23,31,35)(H,24,32,36)/t9-,10-,11-,12-,15?,16?,19+,20+/m1/s1
InChIKeyGDODFXRJWBBQFC-HEKSXWHCSA-N
XLogP-1.95
TPSA362.38 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.45
LogP ≤ 5-1.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5S)-4-azido-4-hydroxy-5-[hydroxy(methylsulfonyl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22845789
1-[(2R,4S,5S)-4-azido-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118466031
2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
CID 54257996
1-[(2R,4R,5S)-4-fluoro-4-hydroxy-5-[hydroxy(methylsulfonyl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54036663
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
[[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760307
1-[5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 110194722
1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54487916
bis[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] [hydroxy-(4-methylphenyl)methyl] phosphate
CID 10676339
1-[(2R,4S,5S)-4-azido-5-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10131228
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506

Frequently Asked Questions

What is the IUPAC name of bis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate?
The IUPAC name of bis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate (CID 56636931) is bis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate.
What is the SMILES notation for bis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate?
The canonical SMILES for bis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate is Cc1cn([C@H]2C[C@@](O)(N=[N+]=[N-])[C@@H](C(O)OP(=O)(O)OC(O)[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@]3(O)N=[N+]=[N-])O2)c(=O)[nH]c1=O.
What is the InChIKey of bis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate?
The InChIKey is GDODFXRJWBBQFC-HEKSXWHCSA-N. The full InChI is InChI=1S/C20H25N10O14P/c1-7-5-29(17(35)23-13(7)31)9-3-19(37,25-27-21)11(41-9)15(33)43-45(39,40)44-16(34)12-20(38,26-28-22)4-10(42-12)30-6-8(2)14(32)24-18(30)36/h5-6,9-12,15-16,33-34,37-38H,3-4H2,1-2H3,(H,39,40)(H,23,31,35)(H,24,32,36)/t9-,10-,11-,12-,15?,16?,19+,20+/m1/s1.
What are the key properties of bis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate?
bis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate has a molecular weight of 660.45 g/mol, XLogP of -1.95, 10 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate is sourced from PubChem (CID 56636931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).