[[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C17H29N4O13P3 — CID 54016443

IUPAC[[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNCCCCCCC#Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]2O)c(=O)nc1N
InChIInChI=1S/C17H29N4O13P3/c18-8-6-4-2-1-3-5-7-12-10-21(17(23)20-15(12)19)16-14(22)9-13(32-16)11-31-36(27,28)34-37(29,30)33-35(24,25)26/h10,13-14,16,22H,1-4,6,8-9,11,18H2,(H,27,28)(H,29,30)(H2,19,20,23)(H2,24,25,26)/t13-,14+,16+/m0/s1
InChIKeyKVYMCDYHHVQKPQ-SQWLQELKSA-N
MW590.36 g/mol
LogP0.08
Rot. Bonds13

About [[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 54016443) has the molecular formula C17H29N4O13P3 and a molecular weight of 590.36 g/mol. Its IUPAC name is [[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID54016443
Molecular FormulaC17H29N4O13P3
Molecular Weight590.36 g/mol
Exact Mass590.09
IUPAC Name[[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNCCCCCCC#Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]2O)c(=O)nc1N
InChIInChI=1S/C17H29N4O13P3/c18-8-6-4-2-1-3-5-7-12-10-21(17(23)20-15(12)19)16-14(22)9-13(32-16)11-31-36(27,28)34-37(29,30)33-35(24,25)26/h10,13-14,16,22H,1-4,6,8-9,11,18H2,(H,27,28)(H,29,30)(H2,19,20,23)(H2,24,25,26)/t13-,14+,16+/m0/s1
InChIKeyKVYMCDYHHVQKPQ-SQWLQELKSA-N
XLogP0.08
TPSA276.21 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.36
LogP ≤ 50.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,4R,5R)-5-[4-amino-5-(6-aminohex-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 15456929
[[(2S,4R,5R)-5-[4-amino-5-(5-aminopent-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 54341070
diamino [[[(2S,4R,5R)-5-[4-amino-5-(5-aminopent-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-aminooxyphosphoryl]oxy-aminooxyphosphoryl] phosphate
CID 146034905
[[5-(4-amino-5-hex-1-ynyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146204000
[[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium
CID 146034902
4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one
CID 59883266
[[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487842
[(2R,3S,5R)-5-[5-(8-aminooct-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10578106
methyl N-[3-[4-amino-1-[(2R,4R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]carbamate
CID 160659514
[[(2R,3S,5R)-5-[4-amino-5-[4-(tert-butyldisulfanyl)but-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11285124
[[(2S,3R,4S,5S)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46833783
[[5-[4-amino-5-[6-[[3-methyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 158468377

Frequently Asked Questions

What is the IUPAC name of [[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 54016443) is [[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NCCCCCCC#Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]2O)c(=O)nc1N.
What is the InChIKey of [[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KVYMCDYHHVQKPQ-SQWLQELKSA-N. The full InChI is InChI=1S/C17H29N4O13P3/c18-8-6-4-2-1-3-5-7-12-10-21(17(23)20-15(12)19)16-14(22)9-13(32-16)11-31-36(27,28)34-37(29,30)33-35(24,25)26/h10,13-14,16,22H,1-4,6,8-9,11,18H2,(H,27,28)(H,29,30)(H2,19,20,23)(H2,24,25,26)/t13-,14+,16+/m0/s1.
What are the key properties of [[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 590.36 g/mol, XLogP of 0.08, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 54016443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).