(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol

C20H25N7O4 — CID 89048733

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CON2CCN(c3ccccc3)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H25N7O4/c21-18-15-19(23-11-22-18)27(12-24-15)20-17(29)16(28)14(31-20)10-30-26-8-6-25(7-9-26)13-4-2-1-3-5-13/h1-5,11-12,14,16-17,20,28-29H,6-10H2,(H2,21,22,23)/t14-,16-,17-,20-/m1/s1
InChIKeyXIZFNHJDMJJFCQ-WVSUBDOOSA-N
MW427.47 g/mol
LogP-0.22
Rot. Bonds5

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol (PubChem CID 89048733) has the molecular formula C20H25N7O4 and a molecular weight of 427.47 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol
PubChem CID89048733
Molecular FormulaC20H25N7O4
Molecular Weight427.47 g/mol
Exact Mass427.20
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CON2CCN(c3ccccc3)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H25N7O4/c21-18-15-19(23-11-22-18)27(12-24-15)20-17(29)16(28)14(31-20)10-30-26-8-6-25(7-9-26)13-4-2-1-3-5-13/h1-5,11-12,14,16-17,20,28-29H,6-10H2,(H2,21,22,23)/t14-,16-,17-,20-/m1/s1
InChIKeyXIZFNHJDMJJFCQ-WVSUBDOOSA-N
XLogP-0.22
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol with MolForge

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Related Compounds

(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1-phenylcyclopropyl)methoxymethyl]oxolane-3,4-diol
CID 22838695
(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 25173333
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11081703
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
CID 59996248
(2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
CID 87074451
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] selenite
CID 86269846
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 10902503

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol (CID 89048733) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CON2CCN(c3ccccc3)CC2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol?
The InChIKey is XIZFNHJDMJJFCQ-WVSUBDOOSA-N. The full InChI is InChI=1S/C20H25N7O4/c21-18-15-19(23-11-22-18)27(12-24-15)20-17(29)16(28)14(31-20)10-30-26-8-6-25(7-9-26)13-4-2-1-3-5-13/h1-5,11-12,14,16-17,20,28-29H,6-10H2,(H2,21,22,23)/t14-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol has a molecular weight of 427.47 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-phenylpiperazin-1-yl)oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 89048733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).