2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H28N3O18P3 — CID 156593852

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC(CO)(CO)CO.O=C1CCN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
InChIInChI=1S/C9H17N2O15P3.C4H11NO3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;5-4(1-6,2-7)3-8/h4,6-8,13-14H,1-3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18);6-8H,1-3,5H2/t4-,6-,7-,8-;/m1./s1
InChIKeyYVRZKASCUJQWHG-IAIGYFSYSA-N
MW607.29 g/mol
LogP-4.62
Rot. Bonds11

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 156593852) has the molecular formula C13H28N3O18P3 and a molecular weight of 607.29 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID156593852
Molecular FormulaC13H28N3O18P3
Molecular Weight607.29 g/mol
Exact Mass607.06
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC(CO)(CO)CO.O=C1CCN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
InChIInChI=1S/C9H17N2O15P3.C4H11NO3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;5-4(1-6,2-7)3-8/h4,6-8,13-14H,1-3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18);6-8H,1-3,5H2/t4-,6-,7-,8-;/m1./s1
InChIKeyYVRZKASCUJQWHG-IAIGYFSYSA-N
XLogP-4.62
TPSA345.63 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.29
LogP ≤ 5-4.62
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23585887
[[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 45055464
[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 167995256
disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 73449524
[(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155923696
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 45052296
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 77282564
1-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 171699340
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 78168949
[[(2R,3R,5R)-3,4-dihydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123833289
disodium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidene-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 156594040
disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] phosphate
CID 172652832

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 156593852) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NC(CO)(CO)CO.O=C1CCN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is YVRZKASCUJQWHG-IAIGYFSYSA-N. The full InChI is InChI=1S/C9H17N2O15P3.C4H11NO3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;5-4(1-6,2-7)3-8/h4,6-8,13-14H,1-3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18);6-8H,1-3,5H2/t4-,6-,7-,8-;/m1./s1.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 607.29 g/mol, XLogP of -4.62, 11 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 156593852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).