[[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate

C14H28N7O13P3 — CID 163531169

IUPAC[[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate
SMILESCNCC#Cc1cn([C@H]2CC(OCN=[N+]=[N-])[C@@H](COP(O)OP(O)OP(O)O)O2)c(=O)nc1N.O.O.O
InChIInChI=1S/C14H22N7O10P3.3H2O/c1-17-4-2-3-9-6-21(14(22)19-13(9)15)12-5-10(27-8-18-20-16)11(29-12)7-28-33(25)31-34(26)30-32(23)24;;;/h6,10-12,17,23-26H,4-5,7-8H2,1H3,(H2,15,19,22);3*1H2/t10?,11-,12-,33?,34?;;;/m1.../s1
InChIKeyWBKBXGKJRCAECB-APOWDTJYSA-N
MW595.34 g/mol
LogP-2.44
Rot. Bonds12

About [[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate

[[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate (PubChem CID 163531169) has the molecular formula C14H28N7O13P3 and a molecular weight of 595.34 g/mol. Its IUPAC name is [[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate.

Molecular Properties

Compound Name[[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate
PubChem CID163531169
Molecular FormulaC14H28N7O13P3
Molecular Weight595.34 g/mol
Exact Mass595.10
IUPAC Name[[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate
SMILESCNCC#Cc1cn([C@H]2CC(OCN=[N+]=[N-])[C@@H](COP(O)OP(O)OP(O)O)O2)c(=O)nc1N.O.O.O
InChIInChI=1S/C14H22N7O10P3.3H2O/c1-17-4-2-3-9-6-21(14(22)19-13(9)15)12-5-10(27-8-18-20-16)11(29-12)7-28-33(25)31-34(26)30-32(23)24;;;/h6,10-12,17,23-26H,4-5,7-8H2,1H3,(H2,15,19,22);3*1H2/t10?,11-,12-,33?,34?;;;/m1.../s1
InChIKeyWBKBXGKJRCAECB-APOWDTJYSA-N
XLogP-2.44
TPSA343.27 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.34
LogP ≤ 5-2.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 162640846
[[5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172875164
[[[(2R,5R)-5-[4-amino-2-oxo-5-[3-[[3-oxo-3-(4-oxopentylamino)propoxy]carbonylamino]prop-1-ynyl]pyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 159284812
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-4-azido-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174033395
5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 58021805
N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 173484328
4-amino-1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 57287538
[(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl]oxy-tert-butylphosphinic acid
CID 170657909
N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 86613610
[[(2R,3R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171418236
[[[(2S,3S,5S)-5-[2-amino-4-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 176808474
N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide
CID 159573652

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate?
The IUPAC name of [[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate (CID 163531169) is [[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate.
What is the SMILES notation for [[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate?
The canonical SMILES for [[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate is CNCC#Cc1cn([C@H]2CC(OCN=[N+]=[N-])[C@@H](COP(O)OP(O)OP(O)O)O2)c(=O)nc1N.O.O.O.
What is the InChIKey of [[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate?
The InChIKey is WBKBXGKJRCAECB-APOWDTJYSA-N. The full InChI is InChI=1S/C14H22N7O10P3.3H2O/c1-17-4-2-3-9-6-21(14(22)19-13(9)15)12-5-10(27-8-18-20-16)11(29-12)7-28-33(25)31-34(26)30-32(23)24;;;/h6,10-12,17,23-26H,4-5,7-8H2,1H3,(H2,15,19,22);3*1H2/t10?,11-,12-,33?,34?;;;/m1.../s1.
What are the key properties of [[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate?
[[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate has a molecular weight of 595.34 g/mol, XLogP of -2.44, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate is sourced from PubChem (CID 163531169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).