(2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol

C14H20N6O2S2 — CID 139806001

IUPAC(2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol
SMILESN[C@@H](CSc1ncccn1)[C@@H](O)[C@H](O)[C@@H](N)CSc1ncccn1
InChIInChI=1S/C14H20N6O2S2/c15-9(7-23-13-17-3-1-4-18-13)11(21)12(22)10(16)8-24-14-19-5-2-6-20-14/h1-6,9-12,21-22H,7-8,15-16H2/t9-,10-,11+,12+/m0/s1
InChIKeyHQRUUZCNFWYFQO-NNYUYHANSA-N
MW368.49 g/mol
LogP-0.47
Rot. Bonds9

About (2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol

(2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol (PubChem CID 139806001) has the molecular formula C14H20N6O2S2 and a molecular weight of 368.49 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol
PubChem CID139806001
Molecular FormulaC14H20N6O2S2
Molecular Weight368.49 g/mol
Exact Mass368.11
IUPAC Name(2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol
SMILESN[C@@H](CSc1ncccn1)[C@@H](O)[C@H](O)[C@@H](N)CSc1ncccn1
InChIInChI=1S/C14H20N6O2S2/c15-9(7-23-13-17-3-1-4-18-13)11(21)12(22)10(16)8-24-14-19-5-2-6-20-14/h1-6,9-12,21-22H,7-8,15-16H2/t9-,10-,11+,12+/m0/s1
InChIKeyHQRUUZCNFWYFQO-NNYUYHANSA-N
XLogP-0.47
TPSA144.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol (CID 139806001) is (2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol is N[C@@H](CSc1ncccn1)[C@@H](O)[C@H](O)[C@@H](N)CSc1ncccn1.
What is the InChIKey of (2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol?
The InChIKey is HQRUUZCNFWYFQO-NNYUYHANSA-N. The full InChI is InChI=1S/C14H20N6O2S2/c15-9(7-23-13-17-3-1-4-18-13)11(21)12(22)10(16)8-24-14-19-5-2-6-20-14/h1-6,9-12,21-22H,7-8,15-16H2/t9-,10-,11+,12+/m0/s1.
What are the key properties of (2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol?
(2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol has a molecular weight of 368.49 g/mol, XLogP of -0.47, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2,5-diamino-1,6-bis(pyrimidin-2-ylsulfanyl)hexane-3,4-diol is sourced from PubChem (CID 139806001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).