[(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate

C17H27N3O18P2 — CID 87405585

IUPAC[(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate
SMILESCC(=O)N[C@@H](C(=O)C(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C17H27N3O18P2/c1-5(22)18-8(14(9(25)6(23)4-21)37-40(34,35)38-39(31,32)33)10(26)11(27)15-12(28)13(29)16(36-15)20-3-2-7(24)19-17(20)30/h2-3,6,8-9,11-16,21,23,25,27-29H,4H2,1H3,(H,18,22)(H,34,35)(H,19,24,30)(H2,31,32,33)/t6-,8+,9-,11?,12+,13-,14-,15-,16-/m1/s1
InChIKeyFTVJAXQLDSZQQX-AHFUZQBPSA-N
MW623.35 g/mol
LogP-6.10
Rot. Bonds13

About [(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate

[(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate (PubChem CID 87405585) has the molecular formula C17H27N3O18P2 and a molecular weight of 623.35 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate
PubChem CID87405585
Molecular FormulaC17H27N3O18P2
Molecular Weight623.35 g/mol
Exact Mass623.08
IUPAC Name[(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate
SMILESCC(=O)N[C@@H](C(=O)C(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C17H27N3O18P2/c1-5(22)18-8(14(9(25)6(23)4-21)37-40(34,35)38-39(31,32)33)10(26)11(27)15-12(28)13(29)16(36-15)20-3-2-7(24)19-17(20)30/h2-3,6,8-9,11-16,21,23,25,27-29H,4H2,1H3,(H,18,22)(H,34,35)(H,19,24,30)(H2,31,32,33)/t6-,8+,9-,11?,12+,13-,14-,15-,16-/m1/s1
InChIKeyFTVJAXQLDSZQQX-AHFUZQBPSA-N
XLogP-6.10
TPSA344.93 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.35
LogP ≤ 5-6.10
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate with MolForge

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphono dihydrogen phosphate;phosphono (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) hydrogen phosphate
CID 175300620
N-azidoacetamide;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
CID 175439033
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87904379
[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-iodomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175949831
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,2,2-trifluoro-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide
CID 175173534
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101420388
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]-phosphonooxyphosphinic acid
CID 87279030
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-2-[hydroxy(phosphonooxy)phosphoryl]oxy-6-oxohexanoate
CID 91873333
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 25323044
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175344269
(3R,4R,5S)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-triol;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 137443131
[(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid
CID 101079717

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate?
The IUPAC name of [(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate (CID 87405585) is [(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate.
What is the SMILES notation for [(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate?
The canonical SMILES for [(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate is CC(=O)N[C@@H](C(=O)C(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate?
The InChIKey is FTVJAXQLDSZQQX-AHFUZQBPSA-N. The full InChI is InChI=1S/C17H27N3O18P2/c1-5(22)18-8(14(9(25)6(23)4-21)37-40(34,35)38-39(31,32)33)10(26)11(27)15-12(28)13(29)16(36-15)20-3-2-7(24)19-17(20)30/h2-3,6,8-9,11-16,21,23,25,27-29H,4H2,1H3,(H,18,22)(H,34,35)(H,19,24,30)(H2,31,32,33)/t6-,8+,9-,11?,12+,13-,14-,15-,16-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate?
[(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate has a molecular weight of 623.35 g/mol, XLogP of -6.10, 13 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate is sourced from PubChem (CID 87405585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).