4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine

C30H39N5O5S2 — CID 71744833

IUPAC4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine
SMILESCSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C21H26N2S2.C9H13N3O5/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t;4-,6-,7+,8-/m.1/s1
InChIKeyMXIXFLWBOKVFAC-UQIOCGSYSA-N
MW613.81 g/mol
LogP3.32
Rot. Bonds6

About 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine (PubChem CID 71744833) has the molecular formula C30H39N5O5S2 and a molecular weight of 613.81 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine
PubChem CID71744833
Molecular FormulaC30H39N5O5S2
Molecular Weight613.81 g/mol
Exact Mass613.24
IUPAC Name4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine
SMILESCSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C21H26N2S2.C9H13N3O5/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t;4-,6-,7+,8-/m.1/s1
InChIKeyMXIXFLWBOKVFAC-UQIOCGSYSA-N
XLogP3.32
TPSA137.31 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.81
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine?
The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine (CID 71744833) is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine.
What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine?
The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine is CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine?
The InChIKey is MXIXFLWBOKVFAC-UQIOCGSYSA-N. The full InChI is InChI=1S/C21H26N2S2.C9H13N3O5/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t;4-,6-,7+,8-/m.1/s1.
What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine?
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine has a molecular weight of 613.81 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine is sourced from PubChem (CID 71744833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).