(2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol

C17H18N8O4 — CID 57239848

IUPAC(2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol
SMILES[N-]=[N+]=NNc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18N8O4/c18-23-24-22-15-12-16(20-8-19-15)25(9-21-12)17-14(27)13(26)11(29-17)7-28-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,26-27H,6-7H2,(H,19,20,22)/t11-,13-,14-,17-/m1/s1
InChIKeyMARNSFAYYYGXAT-LSCFUAHRSA-N
MW398.38 g/mol
LogP1.30
Rot. Bonds7

About (2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol (PubChem CID 57239848) has the molecular formula C17H18N8O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol
PubChem CID57239848
Molecular FormulaC17H18N8O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name(2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol
SMILES[N-]=[N+]=NNc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18N8O4/c18-23-24-22-15-12-16(20-8-19-15)25(9-21-12)17-14(27)13(26)11(29-17)7-28-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,26-27H,6-7H2,(H,19,20,22)/t11-,13-,14-,17-/m1/s1
InChIKeyMARNSFAYYYGXAT-LSCFUAHRSA-N
XLogP1.30
TPSA163.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 54448047
(2R,3S,4R,5R)-2-(methoxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 22986922
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
CID 70869411
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
CID 121486836
2-(hydroxymethyl)-5-[6-[(2-phenylmethoxycyclohexyl)amino]purin-9-yl]oxolane-3,4-diol
CID 53467406
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[(3-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 169447226
disodium;[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxido)phosphoryl]methyl]phosphinate
CID 131648246
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122207763

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol (CID 57239848) is (2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol is [N-]=[N+]=NNc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol?
The InChIKey is MARNSFAYYYGXAT-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H18N8O4/c18-23-24-22-15-12-16(20-8-19-15)25(9-21-12)17-14(27)13(26)11(29-17)7-28-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,26-27H,6-7H2,(H,19,20,22)/t11-,13-,14-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol has a molecular weight of 398.38 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(2-diazohydrazinyl)purin-9-yl]-5-(phenylmethoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57239848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).