(4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol

C12H16N6O4 — CID 178106309

IUPAC(4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol
SMILESC[C@]1(O)CCC2N(C1)c1nc(N)nc3[nH]nc(c13)OC2(O)O
InChIInChI=1S/C12H16N6O4/c1-11(19)3-2-5-12(20,21)22-9-6-7(16-17-9)14-10(13)15-8(6)18(5)4-11/h5,19-21H,2-4H2,1H3,(H3,13,14,15,16,17)/t5?,11-/m0/s1
InChIKeyWSCCKUDXQRBQGO-ZOHDFZEYSA-N
MW308.30 g/mol
LogP-1.31
Rot. Bonds

About (4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol

(4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol (PubChem CID 178106309) has the molecular formula C12H16N6O4 and a molecular weight of 308.30 g/mol. Its IUPAC name is (4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol.

Molecular Properties

Compound Name(4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol
PubChem CID178106309
Molecular FormulaC12H16N6O4
Molecular Weight308.30 g/mol
Exact Mass308.12
IUPAC Name(4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol
SMILESC[C@]1(O)CCC2N(C1)c1nc(N)nc3[nH]nc(c13)OC2(O)O
InChIInChI=1S/C12H16N6O4/c1-11(19)3-2-5-12(20,21)22-9-6-7(16-17-9)14-10(13)15-8(6)18(5)4-11/h5,19-21H,2-4H2,1H3,(H3,13,14,15,16,17)/t5?,11-/m0/s1
InChIKeyWSCCKUDXQRBQGO-ZOHDFZEYSA-N
XLogP-1.31
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 5-1.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol with MolForge

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Related Compounds

Ethane;15-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178044325
4,15-Dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene;ethane
CID 178044441
4,15-Dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane
CID 178044822
(4S)-4,15-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;ethane
CID 178044882
15-Amino-4,8-dimethyl-9-oxa-2,11,14,16-tetraza-12-azanidatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;rhenium
CID 178104727
15-Amino-4,8-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178104728
15-Amino-4-methyl-9-oxa-2,11,14,16-tetraza-12-azanidatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol;rhenium
CID 178104743
15-Amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178104744
ethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178105081
(4S,7R,8S)-4,8,15-trimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178105115
(4S,7R,8S)-15-amino-4,8-dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178105125
(4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178105513

Frequently Asked Questions

What is the IUPAC name of (4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol?
The IUPAC name of (4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol (CID 178106309) is (4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol.
What is the SMILES notation for (4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol?
The canonical SMILES for (4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol is C[C@]1(O)CCC2N(C1)c1nc(N)nc3[nH]nc(c13)OC2(O)O.
What is the InChIKey of (4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol?
The InChIKey is WSCCKUDXQRBQGO-ZOHDFZEYSA-N. The full InChI is InChI=1S/C12H16N6O4/c1-11(19)3-2-5-12(20,21)22-9-6-7(16-17-9)14-10(13)15-8(6)18(5)4-11/h5,19-21H,2-4H2,1H3,(H3,13,14,15,16,17)/t5?,11-/m0/s1.
What are the key properties of (4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol?
(4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol has a molecular weight of 308.30 g/mol, XLogP of -1.31, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-15-amino-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene-4,8,8-triol is sourced from PubChem (CID 178106309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).