[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C18H23N2O15P3S2 — CID 140722272

IUPAC[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESCSSCc1ccccc1C(=O)n1c(=O)ccn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1=O
InChIInChI=1S/C18H23N2O15P3S2/c1-39-40-10-11-4-2-3-5-12(11)17(23)20-15(22)6-7-19(18(20)24)16-8-13(21)14(33-16)9-32-37(28,29)35-38(30,31)34-36(25,26)27/h2-7,13-14,16,21H,8-10H2,1H3,(H,28,29)(H,30,31)(H2,25,26,27)/t13-,14-,16-/m1/s1
InChIKeySAGLENAYNVZVAI-IIAWOOMASA-N
MW664.44 g/mol
LogP1.20
Rot. Bonds12

About [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 140722272) has the molecular formula C18H23N2O15P3S2 and a molecular weight of 664.44 g/mol. Its IUPAC name is [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID140722272
Molecular FormulaC18H23N2O15P3S2
Molecular Weight664.44 g/mol
Exact Mass663.98
IUPAC Name[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESCSSCc1ccccc1C(=O)n1c(=O)ccn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1=O
InChIInChI=1S/C18H23N2O15P3S2/c1-39-40-10-11-4-2-3-5-12(11)17(23)20-15(22)6-7-19(18(20)24)16-8-13(21)14(33-16)9-32-37(28,29)35-38(30,31)34-36(25,26)27/h2-7,13-14,16,21H,8-10H2,1H3,(H,28,29)(H,30,31)(H2,25,26,27)/t13-,14-,16-/m1/s1
InChIKeySAGLENAYNVZVAI-IIAWOOMASA-N
XLogP1.20
TPSA250.35 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.44
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 140722272) is [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is CSSCc1ccccc1C(=O)n1c(=O)ccn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1=O.
What is the InChIKey of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The InChIKey is SAGLENAYNVZVAI-IIAWOOMASA-N. The full InChI is InChI=1S/C18H23N2O15P3S2/c1-39-40-10-11-4-2-3-5-12(11)17(23)20-15(22)6-7-19(18(20)24)16-8-13(21)14(33-16)9-32-37(28,29)35-38(30,31)34-36(25,26)27/h2-7,13-14,16,21H,8-10H2,1H3,(H,28,29)(H,30,31)(H2,25,26,27)/t13-,14-,16-/m1/s1.
What are the key properties of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 664.44 g/mol, XLogP of 1.20, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 140722272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).