(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol

C20H24N6O5 — CID 166042296

IUPAC(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
SMILESCCCOc1ccc(/C=N/Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C(O)[C@@H]2O)cc1
InChIInChI=1S/C20H24N6O5/c1-2-7-30-13-5-3-12(4-6-13)8-24-25-18-15-19(22-10-21-18)26(11-23-15)20-17(29)16(28)14(9-27)31-20/h3-6,8,10-11,14,16-17,20,27-29H,2,7,9H2,1H3,(H,21,22,25)/b24-8+/t14-,16?,17+,20-/m1/s1
InChIKeyVKDSCRHLNKMONT-DWZCTLMOSA-N
MW428.45 g/mol
LogP0.67
Rot. Bonds8

About (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol

(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol (PubChem CID 166042296) has the molecular formula C20H24N6O5 and a molecular weight of 428.45 g/mol. Its IUPAC name is (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
PubChem CID166042296
Molecular FormulaC20H24N6O5
Molecular Weight428.45 g/mol
Exact Mass428.18
IUPAC Name(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
SMILESCCCOc1ccc(/C=N/Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C(O)[C@@H]2O)cc1
InChIInChI=1S/C20H24N6O5/c1-2-7-30-13-5-3-12(4-6-13)8-24-25-18-15-19(22-10-21-18)26(11-23-15)20-17(29)16(28)14(9-27)31-20/h3-6,8,10-11,14,16-17,20,27-29H,2,7,9H2,1H3,(H,21,22,25)/b24-8+/t14-,16?,17+,20-/m1/s1
InChIKeyVKDSCRHLNKMONT-DWZCTLMOSA-N
XLogP0.67
TPSA147.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
CID 166042292
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol
CID 89306916
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 127030291
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 87845700
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(2R,3R,4S,5R)-2-[6-(4-hydroxyanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141300338
(2R,3R,4S,5R)-2-[6-(deuteriomethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 170698901
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol (CID 166042296) is (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol is CCCOc1ccc(/C=N/Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C(O)[C@@H]2O)cc1.
What is the InChIKey of (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol?
The InChIKey is VKDSCRHLNKMONT-DWZCTLMOSA-N. The full InChI is InChI=1S/C20H24N6O5/c1-2-7-30-13-5-3-12(4-6-13)8-24-25-18-15-19(22-10-21-18)26(11-23-15)20-17(29)16(28)14(9-27)31-20/h3-6,8,10-11,14,16-17,20,27-29H,2,7,9H2,1H3,(H,21,22,25)/b24-8+/t14-,16?,17+,20-/m1/s1.
What are the key properties of (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol?
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol has a molecular weight of 428.45 g/mol, XLogP of 0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(2E)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 166042296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).