N-[9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-(2-isocyanoethoxy)-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide

About N-[9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-(2-isocyanoethoxy)-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide

N-[9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-(2-isocyanoethoxy)-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide (PubChem CID 155762510) has the molecular formula C33H35FN13O12PS and a molecular weight of 887.76 g/mol. Its IUPAC name is N-[9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-(2-isocyanoethoxy)-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide.

Molecular Properties

Compound Name	N-[9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-(2-isocyanoethoxy)-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
PubChem CID	155762510
Molecular Formula	C33H35FN13O12PS
Molecular Weight	887.76 g/mol
Exact Mass	887.20
IUPAC Name	N-[9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-(2-isocyanoethoxy)-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
SMILES	[C-]#[N+]CCOP1(=O)OC[C@@H]2C[C@@H](OS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@@H](F)[C@@H]3O1)[C@H](n1nnc3c(=O)[nH]c(NC(=O)C(C)C)nc31)O2
InChI	InChI=1S/C33H35FN13O12PS/c1-16(2)28(48)42-33-41-27-23(30(50)43-33)44-45-47(27)31-19-11-18(56-31)13-55-60(51,54-10-9-35-3)58-24-20(12-39-61(52,53)59-19)57-32(21(24)34)46-15-38-22-25(36-14-37-26(22)46)40-29(49)17-7-5-4-6-8-17/h4-8,14-16,18-21,24,31-32,39H,9-13H2,1-2H3,(H,36,37,40,49)(H2,41,42,43,48,50)/t18-,19+,20+,21-,24+,31+,32+,60?/m0/s1
InChIKey	XUOMZLIDEICSSI-XSUPZOMRSA-N
XLogP	1.40
TPSA	301.24 Å²
H-Bond Donors	4
H-Bond Acceptors	20
Rotatable Bonds	9
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.76
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-(2-isocyanoethoxy)-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-(2-isocyanoethoxy)-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide (CID 155762510) is N-[9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-(2-isocyanoethoxy)-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-(2-isocyanoethoxy)-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-(2-isocyanoethoxy)-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide is [C-]#[N+]CCOP1(=O)OC[C@@H]2C[C@@H](OS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@@H](F)[C@@H]3O1)[C@H](n1nnc3c(=O)[nH]c(NC(=O)C(C)C)nc31)O2.

What is the InChIKey of N-[9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-(2-isocyanoethoxy)-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

The InChIKey is XUOMZLIDEICSSI-XSUPZOMRSA-N. The full InChI is InChI=1S/C33H35FN13O12PS/c1-16(2)28(48)42-33-41-27-23(30(50)43-33)44-45-47(27)31-19-11-18(56-31)13-55-60(51,54-10-9-35-3)58-24-20(12-39-61(52,53)59-19)57-32(21(24)34)46-15-38-22-25(36-14-37-26(22)46)40-29(49)17-7-5-4-6-8-17/h4-8,14-16,18-21,24,31-32,39H,9-13H2,1-2H3,(H,36,37,40,49)(H2,41,42,43,48,50)/t18-,19+,20+,21-,24+,31+,32+,60?/m0/s1.

What are the key properties of N-[9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-(2-isocyanoethoxy)-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide?

Where does this data come from?

All data for N-[9-[(1R,6R,8R,9S,10R,15S,17R)-9-fluoro-12-(2-isocyanoethoxy)-17-[5-(2-methylpropanoylamino)-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl]-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 155762510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).