N'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide

C13H17N5O5S — CID 136511399

IUPACN'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N\c1nc2c(sc(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C13H17N5O5S/c1-17(2)5-14-12-15-10-9(11(21)16-12)24-13(22)18(10)8-3-6(20)7(4-19)23-8/h5-8,19-20H,3-4H2,1-2H3,(H,15,16,21)/b14-5-/t6-,7+,8+/m0/s1
InChIKeyDTBLELFXOKOTAA-PRGCSEFUSA-N
MW355.38 g/mol
LogP-0.99
Rot. Bonds4

About N'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide

N'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide (PubChem CID 136511399) has the molecular formula C13H17N5O5S and a molecular weight of 355.38 g/mol. Its IUPAC name is N'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide
PubChem CID136511399
Molecular FormulaC13H17N5O5S
Molecular Weight355.38 g/mol
Exact Mass355.10
IUPAC NameN'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N\c1nc2c(sc(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C13H17N5O5S/c1-17(2)5-14-12-15-10-9(11(21)16-12)24-13(22)18(10)8-3-6(20)7(4-19)23-8/h5-8,19-20H,3-4H2,1-2H3,(H,15,16,21)/b14-5-/t6-,7+,8+/m0/s1
InChIKeyDTBLELFXOKOTAA-PRGCSEFUSA-N
XLogP-0.99
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide (CID 136511399) is N'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N\c1nc2c(sc(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of N'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide?
The InChIKey is DTBLELFXOKOTAA-PRGCSEFUSA-N. The full InChI is InChI=1S/C13H17N5O5S/c1-17(2)5-14-12-15-10-9(11(21)16-12)24-13(22)18(10)8-3-6(20)7(4-19)23-8/h5-8,19-20H,3-4H2,1-2H3,(H,15,16,21)/b14-5-/t6-,7+,8+/m0/s1.
What are the key properties of N'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide?
N'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide has a molecular weight of 355.38 g/mol, XLogP of -0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 136511399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).