tert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate

C33H44FN9O13P2S3 — CID 174140316

IUPACtert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate
SMILESCO[C@H]1[C@H]2O[P@@](=O)(SCC(=O)OC(C)(C)C)OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3[P@@](=O)(SCC(=O)OC(C)(C)C)OC[C@H]1O[C@H]2c1snc2c(=O)[nH]c(N)nc12
InChIInChI=1S/C33H44FN9O13P2S3/c1-32(2,3)54-16(44)10-59-57(47)25-15(53-30(18(25)34)43-13-39-21-27(35)37-12-38-28(21)43)9-51-58(48,60-11-17(45)55-33(4,5)6)56-23-22(49-7)14(8-50-57)52-24(23)26-19-20(42-61-26)29(46)41-31(36)40-19/h12-15,18,22-25,30H,8-11H2,1-7H3,(H2,35,37,38)(H3,36,40,41,46)/t14-,15-,18-,22-,23-,24-,25-,30+,57+,58+/m1/s1
InChIKeySGMNACPOBCCRMC-OMFZALFDSA-N
MW951.91 g/mol
LogP4.33
Rot. Bonds9

About tert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate

tert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate (PubChem CID 174140316) has the molecular formula C33H44FN9O13P2S3 and a molecular weight of 951.91 g/mol. Its IUPAC name is tert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate
PubChem CID174140316
Molecular FormulaC33H44FN9O13P2S3
Molecular Weight951.91 g/mol
Exact Mass951.17
IUPAC Nametert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate
SMILESCO[C@H]1[C@H]2O[P@@](=O)(SCC(=O)OC(C)(C)C)OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3[P@@](=O)(SCC(=O)OC(C)(C)C)OC[C@H]1O[C@H]2c1snc2c(=O)[nH]c(N)nc12
InChIInChI=1S/C33H44FN9O13P2S3/c1-32(2,3)54-16(44)10-59-57(47)25-15(53-30(18(25)34)43-13-39-21-27(35)37-12-38-28(21)43)9-51-58(48,60-11-17(45)55-33(4,5)6)56-23-22(49-7)14(8-50-57)52-24(23)26-19-20(42-61-26)29(46)41-31(36)40-19/h12-15,18,22-25,30H,8-11H2,1-7H3,(H2,35,37,38)(H3,36,40,41,46)/t14-,15-,18-,22-,23-,24-,25-,30+,57+,58+/m1/s1
InChIKeySGMNACPOBCCRMC-OMFZALFDSA-N
XLogP4.33
TPSA296.40 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.91
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

5-amino-3-[(1R,5R,6S,7R,9R,14R,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-4,12-dihydroxy-17-methoxy-12-oxo-4-sulfanylidene-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one
CID 174140168
5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4,12-dihydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one
CID 155643420
5-amino-3-[(1R,6R,7R,9R,14S,15R,19R,20R)-19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5-phospha-12-phosphoniatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-6H-[1,2]thiazolo[4,3-d]pyrimidin-7-one
CID 174139998
CID 166002037
CID 166002037
[(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide
CID 162080254
9-[(3S,12S)-8-(6-aminopurin-9-yl)-9-fluoro-18-methoxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
CID 160917517
CID 174118107
CID 174118107
2-amino-9-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 140829526
CID 174062914
CID 174062914
CID 174062913
CID 174062913
2-amino-9-[(1R,9S,10R,11R,12R,17R,19R,20R)-10-(6-aminopurin-9-yl)-11-fluoro-3,14-dihydroxy-20-methoxy-3,14-dioxo-2,4,13,15,18-pentaoxa-3λ5,14λ5-diphosphatetracyclo[15.2.1.06,9.06,12]icosan-19-yl]-1H-purin-6-one
CID 174140109
CID 174118364
CID 174118364

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate (CID 174140316) is tert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate is CO[C@H]1[C@H]2O[P@@](=O)(SCC(=O)OC(C)(C)C)OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3[P@@](=O)(SCC(=O)OC(C)(C)C)OC[C@H]1O[C@H]2c1snc2c(=O)[nH]c(N)nc12.
What is the InChIKey of tert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate?
The InChIKey is SGMNACPOBCCRMC-OMFZALFDSA-N. The full InChI is InChI=1S/C33H44FN9O13P2S3/c1-32(2,3)54-16(44)10-59-57(47)25-15(53-30(18(25)34)43-13-39-21-27(35)37-12-38-28(21)43)9-51-58(48,60-11-17(45)55-33(4,5)6)56-23-22(49-7)14(8-50-57)52-24(23)26-19-20(42-61-26)29(46)41-31(36)40-19/h12-15,18,22-25,30H,8-11H2,1-7H3,(H2,35,37,38)(H3,36,40,41,46)/t14-,15-,18-,22-,23-,24-,25-,30+,57+,58+/m1/s1.
What are the key properties of tert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate?
tert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate has a molecular weight of 951.91 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1R,4S,5R,6S,7S,9R,12S,14R,15R,17R)-15-(5-amino-7-oxo-6H-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-7-(6-aminopurin-9-yl)-6-fluoro-17-methoxy-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4,12-dioxo-3,8,11,13,16-pentaoxa-4λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-4-yl]sulfanyl]acetate is sourced from PubChem (CID 174140316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).