(3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol

C17H26N6O8 — CID 68657320

IUPAC(3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(OC1O[C@H](CO)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2cnc3c(N(C)N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H26N6O8/c1-6(29-17-12(28)9(25)7(3-24)30-17)13-10(26)11(27)16(31-13)23-5-21-8-14(22(2)18)19-4-20-15(8)23/h4-7,9-13,16-17,24-28H,3,18H2,1-2H3/t6?,7-,9-,10+,11-,12-,13-,16-,17?/m1/s1
InChIKeyWHVYIZNALFYVNO-VMSNIILRSA-N
MW442.43 g/mol
LogP-3.40
Rot. Bonds6

About (3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 68657320) has the molecular formula C17H26N6O8 and a molecular weight of 442.43 g/mol. Its IUPAC name is (3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID68657320
Molecular FormulaC17H26N6O8
Molecular Weight442.43 g/mol
Exact Mass442.18
IUPAC Name(3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(OC1O[C@H](CO)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2cnc3c(N(C)N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H26N6O8/c1-6(29-17-12(28)9(25)7(3-24)30-17)13-10(26)11(27)16(31-13)23-5-21-8-14(22(2)18)19-4-20-15(8)23/h4-7,9-13,16-17,24-28H,3,18H2,1-2H3/t6?,7-,9-,10+,11-,12-,13-,16-,17?/m1/s1
InChIKeyWHVYIZNALFYVNO-VMSNIILRSA-N
XLogP-3.40
TPSA201.70 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500442.43
LogP ≤ 5-3.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67337440
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
(2R,3R,4S,5R)-2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 53245295
2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 75988907
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-hydroxypropan-2-yl(methyl)amino]purin-9-yl]oxolane-3,4-diol
CID 166199228
2-[6-[2-hydroxyethyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71342091
(2R,3R,4S,5R)-2-[6-[bis(3-methylbutyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034982
(3R,4S,5R)-2-[6-[bis(3-methylbutyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10112069
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]purin-9-yl]oxolane-3,4-diol
CID 71267798
2-(hydroxymethyl)-5-(6-propan-2-yloxypurin-9-yl)oxolane-3,4-diol
CID 21149135
(2R,3R,4S,5R)-2-[6-[5-aminopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10155781
(2R,4R,5R)-2-[6-[ethyl(2-hydroxyethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267800

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol (CID 68657320) is (3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol is CC(OC1O[C@H](CO)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2cnc3c(N(C)N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WHVYIZNALFYVNO-VMSNIILRSA-N. The full InChI is InChI=1S/C17H26N6O8/c1-6(29-17-12(28)9(25)7(3-24)30-17)13-10(26)11(27)16(31-13)23-5-21-8-14(22(2)18)19-4-20-15(8)23/h4-7,9-13,16-17,24-28H,3,18H2,1-2H3/t6?,7-,9-,10+,11-,12-,13-,16-,17?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 442.43 g/mol, XLogP of -3.40, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 68657320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).