[(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate

About [(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate

[(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate (PubChem CID 56679622) has the molecular formula C27H46N3O8P and a molecular weight of 571.65 g/mol. Its IUPAC name is [(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate.

Molecular Properties

Compound Name	[(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate
PubChem CID	56679622
Molecular Formula	C27H46N3O8P
Molecular Weight	571.65 g/mol
Exact Mass	571.30
IUPAC Name	[(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate
SMILES	[H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(=O)CCCCCCCCCCCCC)[C@@H](COP(=O)(O)OCCCC)O[C@H]12
InChI	InChI=1S/C27H46N3O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-23(31)37-24-21(20-35-39(32,33)34-19-6-4-2)36-26-25(24)38-27-29-22(28)17-18-30(26)27/h17-18,21,24-26,28H,3-16,19-20H2,1-2H3,(H,32,33)/b28-22+/t21-,24-,25+,26-/m1/s1
InChIKey	AFCBHRQWJKJONL-BFPUOVFPSA-N
XLogP	5.57
TPSA	142.19 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	20
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate?

The IUPAC name of [(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate (CID 56679622) is [(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate.

What is the SMILES notation for [(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate?

The canonical SMILES for [(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate is [H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(=O)CCCCCCCCCCCCC)[C@@H](COP(=O)(O)OCCCC)O[C@H]12.

What is the InChIKey of [(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate?

The InChIKey is AFCBHRQWJKJONL-BFPUOVFPSA-N. The full InChI is InChI=1S/C27H46N3O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-23(31)37-24-21(20-35-39(32,33)34-19-6-4-2)36-26-25(24)38-27-29-22(28)17-18-30(26)27/h17-18,21,24-26,28H,3-16,19-20H2,1-2H3,(H,32,33)/b28-22+/t21-,24-,25+,26-/m1/s1.

What are the key properties of [(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate?

[(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate has a molecular weight of 571.65 g/mol, XLogP of 5.57, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate is sourced from PubChem (CID 56679622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).