[(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

C16H22N6O7 — CID 10001589

IUPAC[(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESCn1c(=O)c2c(ncn2CCCN[C@@H]2COC3C(O[N+](=O)[O-])COC32)n(C)c1=O
InChIInChI=1S/C16H22N6O7/c1-19-14-11(15(23)20(2)16(19)24)21(8-18-14)5-3-4-17-9-6-27-13-10(29-22(25)26)7-28-12(9)13/h8-10,12-13,17H,3-7H2,1-2H3/t9-,10?,12?,13?/m1/s1
InChIKeyXTEGRRHNMFDROI-QMDOVSTPSA-N
MW410.39 g/mol
LogP-1.84
Rot. Bonds7

About [(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

[(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (PubChem CID 10001589) has the molecular formula C16H22N6O7 and a molecular weight of 410.39 g/mol. Its IUPAC name is [(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

Molecular Properties

Compound Name[(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
PubChem CID10001589
Molecular FormulaC16H22N6O7
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Name[(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESCn1c(=O)c2c(ncn2CCCN[C@@H]2COC3C(O[N+](=O)[O-])COC32)n(C)c1=O
InChIInChI=1S/C16H22N6O7/c1-19-14-11(15(23)20(2)16(19)24)21(8-18-14)5-3-4-17-9-6-27-13-10(29-22(25)26)7-28-12(9)13/h8-10,12-13,17H,3-7H2,1-2H3/t9-,10?,12?,13?/m1/s1
InChIKeyXTEGRRHNMFDROI-QMDOVSTPSA-N
XLogP-1.84
TPSA144.68 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 5-1.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The IUPAC name of [(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (CID 10001589) is [(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.
What is the SMILES notation for [(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The canonical SMILES for [(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is Cn1c(=O)c2c(ncn2CCCN[C@@H]2COC3C(O[N+](=O)[O-])COC32)n(C)c1=O.
What is the InChIKey of [(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The InChIKey is XTEGRRHNMFDROI-QMDOVSTPSA-N. The full InChI is InChI=1S/C16H22N6O7/c1-19-14-11(15(23)20(2)16(19)24)21(8-18-14)5-3-4-17-9-6-27-13-10(29-22(25)26)7-28-12(9)13/h8-10,12-13,17H,3-7H2,1-2H3/t9-,10?,12?,13?/m1/s1.
What are the key properties of [(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
[(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate has a molecular weight of 410.39 g/mol, XLogP of -1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is sourced from PubChem (CID 10001589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).