(3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol

C15H21N5O8 — CID 90470778

IUPAC(3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol
SMILESO[C@@H]1[C@H](O)COC(Nc2nc(C3OC[C@@H](O)[C@@H](O)[C@H]3O)nc3nc[nH]c23)[C@@H]1O
InChIInChI=1S/C15H21N5O8/c21-4-1-27-11(9(25)7(4)23)14-18-12-6(16-3-17-12)13(19-14)20-15-10(26)8(24)5(22)2-28-15/h3-5,7-11,15,21-26H,1-2H2,(H2,16,17,18,19,20)/t4-,5-,7-,8-,9-,10-,11?,15?/m1/s1
InChIKeyKCIRNRKNVCAULO-SBTAWOOFSA-N
MW399.36 g/mol
LogP-3.64
Rot. Bonds3

About (3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol

(3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol (PubChem CID 90470778) has the molecular formula C15H21N5O8 and a molecular weight of 399.36 g/mol. Its IUPAC name is (3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol
PubChem CID90470778
Molecular FormulaC15H21N5O8
Molecular Weight399.36 g/mol
Exact Mass399.14
IUPAC Name(3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol
SMILESO[C@@H]1[C@H](O)COC(Nc2nc(C3OC[C@@H](O)[C@@H](O)[C@H]3O)nc3nc[nH]c23)[C@@H]1O
InChIInChI=1S/C15H21N5O8/c21-4-1-27-11(9(25)7(4)23)14-18-12-6(16-3-17-12)13(19-14)20-15-10(26)8(24)5(22)2-28-15/h3-5,7-11,15,21-26H,1-2H2,(H2,16,17,18,19,20)/t4-,5-,7-,8-,9-,10-,11?,15?/m1/s1
InChIKeyKCIRNRKNVCAULO-SBTAWOOFSA-N
XLogP-3.64
TPSA206.33 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500399.36
LogP ≤ 5-3.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol?
The IUPAC name of (3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol (CID 90470778) is (3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol?
The canonical SMILES for (3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol is O[C@@H]1[C@H](O)COC(Nc2nc(C3OC[C@@H](O)[C@@H](O)[C@H]3O)nc3nc[nH]c23)[C@@H]1O.
What is the InChIKey of (3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol?
The InChIKey is KCIRNRKNVCAULO-SBTAWOOFSA-N. The full InChI is InChI=1S/C15H21N5O8/c21-4-1-27-11(9(25)7(4)23)14-18-12-6(16-3-17-12)13(19-14)20-15-10(26)8(24)5(22)2-28-15/h3-5,7-11,15,21-26H,1-2H2,(H2,16,17,18,19,20)/t4-,5-,7-,8-,9-,10-,11?,15?/m1/s1.
What are the key properties of (3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol?
(3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol has a molecular weight of 399.36 g/mol, XLogP of -3.64, 3 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-[6-[[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-7H-purin-2-yl]oxane-3,4,5-triol is sourced from PubChem (CID 90470778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).