[[(2R,5R)-5-[6-[2-(1-hydroperoxysulfanylpiperidin-4-yl)-2-oxoethyl]-2-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C17H26N5O16P3S — CID 161222068

IUPAC[[(2R,5R)-5-[6-[2-(1-hydroperoxysulfanylpiperidin-4-yl)-2-oxoethyl]-2-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=C(Cc1[nH]c(=O)nc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)C1CCN(SOO)CC1
InChIInChI=1S/C17H26N5O16P3S/c23-11(9-1-3-21(4-2-9)42-36-26)5-10-15-16(20-17(25)19-10)22(8-18-15)14-6-12(24)13(35-14)7-34-40(30,31)38-41(32,33)37-39(27,28)29/h8-9,12-14,24,26H,1-7H2,(H,30,31)(H,32,33)(H,19,20,25)(H2,27,28,29)/t12?,13-,14-/m1/s1
InChIKeyDMHHDMDRKSTJRV-ILMHWDKJSA-N
MW681.40 g/mol
LogP-0.01
Rot. Bonds13

About [[(2R,5R)-5-[6-[2-(1-hydroperoxysulfanylpiperidin-4-yl)-2-oxoethyl]-2-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-[6-[2-(1-hydroperoxysulfanylpiperidin-4-yl)-2-oxoethyl]-2-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 161222068) has the molecular formula C17H26N5O16P3S and a molecular weight of 681.40 g/mol. Its IUPAC name is [[(2R,5R)-5-[6-[2-(1-hydroperoxysulfanylpiperidin-4-yl)-2-oxoethyl]-2-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-[6-[2-(1-hydroperoxysulfanylpiperidin-4-yl)-2-oxoethyl]-2-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID161222068
Molecular FormulaC17H26N5O16P3S
Molecular Weight681.40 g/mol
Exact Mass681.03
IUPAC Name[[(2R,5R)-5-[6-[2-(1-hydroperoxysulfanylpiperidin-4-yl)-2-oxoethyl]-2-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=C(Cc1[nH]c(=O)nc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)C1CCN(SOO)CC1
InChIInChI=1S/C17H26N5O16P3S/c23-11(9-1-3-21(4-2-9)42-36-26)5-10-15-16(20-17(25)19-10)22(8-18-15)14-6-12(24)13(35-14)7-34-40(30,31)38-41(32,33)37-39(27,28)29/h8-9,12-14,24,26H,1-7H2,(H,30,31)(H,32,33)(H,19,20,25)(H2,27,28,29)/t12?,13-,14-/m1/s1
InChIKeyDMHHDMDRKSTJRV-ILMHWDKJSA-N
XLogP-0.01
TPSA302.62 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.40
LogP ≤ 5-0.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
[[(2R,3R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 99938005
[hydroxy-[[(2R,5R)-3-hydroxy-5-[2-[(2-nitrophenyl)methylamino]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 157259581
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[[5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 85319660
[[(2R,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 160965138
[[5-(5-amino-4-carbamoylimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53462799

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[6-[2-(1-hydroperoxysulfanylpiperidin-4-yl)-2-oxoethyl]-2-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,5R)-5-[6-[2-(1-hydroperoxysulfanylpiperidin-4-yl)-2-oxoethyl]-2-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 161222068) is [[(2R,5R)-5-[6-[2-(1-hydroperoxysulfanylpiperidin-4-yl)-2-oxoethyl]-2-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,5R)-5-[6-[2-(1-hydroperoxysulfanylpiperidin-4-yl)-2-oxoethyl]-2-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,5R)-5-[6-[2-(1-hydroperoxysulfanylpiperidin-4-yl)-2-oxoethyl]-2-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=C(Cc1[nH]c(=O)nc2c1ncn2[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)C1CCN(SOO)CC1.
What is the InChIKey of [[(2R,5R)-5-[6-[2-(1-hydroperoxysulfanylpiperidin-4-yl)-2-oxoethyl]-2-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is DMHHDMDRKSTJRV-ILMHWDKJSA-N. The full InChI is InChI=1S/C17H26N5O16P3S/c23-11(9-1-3-21(4-2-9)42-36-26)5-10-15-16(20-17(25)19-10)22(8-18-15)14-6-12(24)13(35-14)7-34-40(30,31)38-41(32,33)37-39(27,28)29/h8-9,12-14,24,26H,1-7H2,(H,30,31)(H,32,33)(H,19,20,25)(H2,27,28,29)/t12?,13-,14-/m1/s1.
What are the key properties of [[(2R,5R)-5-[6-[2-(1-hydroperoxysulfanylpiperidin-4-yl)-2-oxoethyl]-2-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,5R)-5-[6-[2-(1-hydroperoxysulfanylpiperidin-4-yl)-2-oxoethyl]-2-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 681.40 g/mol, XLogP of -0.01, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-[6-[2-(1-hydroperoxysulfanylpiperidin-4-yl)-2-oxoethyl]-2-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 161222068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).