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

C14H27N8O13P3 — CID 146034905

IUPACdiamino [[[(2S,4R,5R)-5-[4-amino-5-(5-aminopent-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-aminooxyphosphoryl]oxy-aminooxyphosphoryl] phosphate
SMILESNCCCC#Cc1cn([C@@H]2O[C@H](COP(=O)(ON)OP(=O)(ON)OP(=O)(ON)ON)C[C@H]2O)c(=O)nc1N
InChIInChI=1S/C14H27N8O13P3/c15-5-3-1-2-4-9-7-22(14(24)21-12(9)16)13-11(23)6-10(29-13)8-28-36(25,30-17)34-38(27,33-20)35-37(26,31-18)32-19/h7,10-11,13,23H,1,3,5-6,8,15,17-20H2,(H2,16,21,24)/t10-,11+,13+,36?,38?/m0/s1
InChIKeyWORPDJADTFILBN-HDKHXMDFSA-N
MW608.33 g/mol
LogP-1.50
Rot. Bonds14

About 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

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 (PubChem CID 146034905) has the molecular formula C14H27N8O13P3 and a molecular weight of 608.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediamino [[[(2S,4R,5R)-5-[4-amino-5-(5-aminopent-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-aminooxyphosphoryl]oxy-aminooxyphosphoryl] phosphate
PubChem CID146034905
Molecular FormulaC14H27N8O13P3
Molecular Weight608.33 g/mol
Exact Mass608.09
IUPAC Namediamino [[[(2S,4R,5R)-5-[4-amino-5-(5-aminopent-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-aminooxyphosphoryl]oxy-aminooxyphosphoryl] phosphate
SMILESNCCCC#Cc1cn([C@@H]2O[C@H](COP(=O)(ON)OP(=O)(ON)OP(=O)(ON)ON)C[C@H]2O)c(=O)nc1N
InChIInChI=1S/C14H27N8O13P3/c15-5-3-1-2-4-9-7-22(14(24)21-12(9)16)13-11(23)6-10(29-13)8-28-36(25,30-17)34-38(27,33-20)35-37(26,31-18)32-19/h7,10-11,13,23H,1,3,5-6,8,15,17-20H2,(H2,16,21,24)/t10-,11+,13+,36?,38?/m0/s1
InChIKeyWORPDJADTFILBN-HDKHXMDFSA-N
XLogP-1.50
TPSA336.29 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.33
LogP ≤ 5-1.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[[(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
[[(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-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 54016443
[[(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
[[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-[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
[[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
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one
CID 91146783
4-amino-5-[3-(2-aminoethoxy)prop-1-ynyl]-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;phosphoric acid
CID 173190875
[[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCCC#Cc1cn([C@@H]2O[C@H](COP(=O)(ON)OP(=O)(ON)OP(=O)(ON)ON)C[C@H]2O)c(=O)nc1N.
What is the InChIKey of 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?
The InChIKey is WORPDJADTFILBN-HDKHXMDFSA-N. The full InChI is InChI=1S/C14H27N8O13P3/c15-5-3-1-2-4-9-7-22(14(24)21-12(9)16)13-11(23)6-10(29-13)8-28-36(25,30-17)34-38(27,33-20)35-37(26,31-18)32-19/h7,10-11,13,23H,1,3,5-6,8,15,17-20H2,(H2,16,21,24)/t10-,11+,13+,36?,38?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 608.33 g/mol, XLogP of -1.50, 14 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146034905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).