[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C39H58N12O29P4 — CID 164980087

IUPAC[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILESCC(=O)NC1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)C2O)OC(CN=[N+]=[N-])C(C)C1C.CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]3OC(=O)OC23)OC(CN=[N+]=[N-])C(C)C1C
InChIInChI=1S/C20H28N6O15P2.C19H30N6O14P2/c1-8-9(2)14(23-10(3)27)18(37-11(8)6-22-25-21)40-43(33,34)41-42(31,32)35-7-12-15-16(39-20(30)38-15)17(36-12)26-5-4-13(28)24-19(26)29;1-8-9(2)14(22-10(3)26)18(37-11(8)6-21-24-20)38-41(33,34)39-40(31,32)35-7-12-15(28)16(29)17(36-12)25-5-4-13(27)23-19(25)30/h4-5,8-9,11-12,14-18H,6-7H2,1-3H3,(H,23,27)(H,31,32)(H,33,34)(H,24,28,29);4-5,8-9,11-12,14-18,28-29H,6-7H2,1-3H3,(H,22,26)(H,31,32)(H,33,34)(H,23,27,30)/t2*8?,9?,11?,12-,14?,15?,16+,17-,18?/m11/s1
InChIKeyFIXBQCAYKKFXLM-AKORTCIISA-N
MW1282.84 g/mol
LogP-0.38
Rot. Bonds22

About [3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 164980087) has the molecular formula C39H58N12O29P4 and a molecular weight of 1282.84 g/mol. Its IUPAC name is [3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID164980087
Molecular FormulaC39H58N12O29P4
Molecular Weight1282.84 g/mol
Exact Mass1282.24
IUPAC Name[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILESCC(=O)NC1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)C2O)OC(CN=[N+]=[N-])C(C)C1C.CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]3OC(=O)OC23)OC(CN=[N+]=[N-])C(C)C1C
InChIInChI=1S/C20H28N6O15P2.C19H30N6O14P2/c1-8-9(2)14(23-10(3)27)18(37-11(8)6-22-25-21)40-43(33,34)41-42(31,32)35-7-12-15-16(39-20(30)38-15)17(36-12)26-5-4-13(28)24-19(26)29;1-8-9(2)14(22-10(3)26)18(37-11(8)6-21-24-20)38-41(33,34)39-40(31,32)35-7-12-15(28)16(29)17(36-12)25-5-4-13(27)23-19(25)30/h4-5,8-9,11-12,14-18H,6-7H2,1-3H3,(H,23,27)(H,31,32)(H,33,34)(H,24,28,29);4-5,8-9,11-12,14-18,28-29H,6-7H2,1-3H3,(H,22,26)(H,31,32)(H,33,34)(H,23,27,30)/t2*8?,9?,11?,12-,14?,15?,16+,17-,18?/m11/s1
InChIKeyFIXBQCAYKKFXLM-AKORTCIISA-N
XLogP-0.38
TPSA582.93 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001282.84
LogP ≤ 5-0.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 1167
[(3R,4S,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 155920130
(2R,3R,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 171904498
[(2R,3S,4S,5S,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phosphonooxyoxan-2-yl] [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 56944549
[(2R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135085391
[[(3R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 89271056
(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 24755495
[(2R,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 3082012
[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono phosphate
CID 98095672
[(2R,3S,4S,5S,6R)-3-acetamido-5-[[(2R)-2-aminopropanoyl]amino]-4-hydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 146035873
disodium;[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 170915018
(2S)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-phosphonooxypropanoic acid
CID 46936910

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of [3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 164980087) is [3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)C2O)OC(CN=[N+]=[N-])C(C)C1C.CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]3OC(=O)OC23)OC(CN=[N+]=[N-])C(C)C1C.
What is the InChIKey of [3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is FIXBQCAYKKFXLM-AKORTCIISA-N. The full InChI is InChI=1S/C20H28N6O15P2.C19H30N6O14P2/c1-8-9(2)14(23-10(3)27)18(37-11(8)6-22-25-21)40-43(33,34)41-42(31,32)35-7-12-15-16(39-20(30)38-15)17(36-12)26-5-4-13(28)24-19(26)29;1-8-9(2)14(22-10(3)26)18(37-11(8)6-21-24-20)38-41(33,34)39-40(31,32)35-7-12-15(28)16(29)17(36-12)25-5-4-13(27)23-19(25)30/h4-5,8-9,11-12,14-18H,6-7H2,1-3H3,(H,23,27)(H,31,32)(H,33,34)(H,24,28,29);4-5,8-9,11-12,14-18,28-29H,6-7H2,1-3H3,(H,22,26)(H,31,32)(H,33,34)(H,23,27,30)/t2*8?,9?,11?,12-,14?,15?,16+,17-,18?/m11/s1.
What are the key properties of [3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?
[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 1282.84 g/mol, XLogP of -0.38, 22 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;[3-acetamido-6-(azidomethyl)-4,5-dimethyloxan-2-yl] [[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 164980087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).