(2S,3S,4S,5R,6R)-6-[4-[12-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]dodecanoyloxymethyl]-2-[[(2S)-2-[5-(2,5-dioxopyrrolidin-4-id-1-yl)pentylamino]-3-methylbutanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;thulium

C73H90F2N9O26P2STm- — CID 158948710

About (2S,3S,4S,5R,6R)-6-[4-[12-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]dodecanoyloxymethyl]-2-[[(2S)-2-[5-(2,5-dioxopyrrolidin-4-id-1-yl)pentylamino]-3-methylbutanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;thulium

(2S,3S,4S,5R,6R)-6-[4-[12-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]dodecanoyloxymethyl]-2-[[(2S)-2-[5-(2,5-dioxopyrrolidin-4-id-1-yl)pentylamino]-3-methylbutanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;thulium (PubChem CID 158948710) has the molecular formula C73H90F2N9O26P2STm- and a molecular weight of 1810.51 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[4-[12-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]dodecanoyloxymethyl]-2-[[(2S)-2-[5-(2,5-dioxopyrrolidin-4-id-1-yl)pentylamino]-3-methylbutanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;thulium.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[4-[12-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]dodecanoyloxymethyl]-2-[[(2S)-2-[5-(2,5-dioxopyrrolidin-4-id-1-yl)pentylamino]-3-methylbutanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;thulium
• PubChem CID: 158948710
• Molecular Formula: C73H90F2N9O26P2STm-
• Molecular Weight: 1810.51 g/mol
• Exact Mass: 1809.45
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[4-[12-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]dodecanoyloxymethyl]-2-[[(2S)-2-[5-(2,5-dioxopyrrolidin-4-id-1-yl)pentylamino]-3-methylbutanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;thulium
• SMILES: CC(C)[C@H](NCCCCCN1C(=O)[CH-]CC1=O)C(=O)Nc1cc(COC(=O)CCCCCCCCCCCOc2ccc(C(=O)Oc3ccc(CSP4(=O)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](F)[C@@H]5OP(=O)(O)OC[C@H]5O[C@@H](N6C=CC(=O)CC6=O)[C@H](F)[C@@H]5O4)cc3)cc2)ccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.[Tm]
• InChI: InChI=1S/C73H90F2N9O26P2S.Tm/c1-41(2)58(77-29-12-10-13-30-82-52(86)26-27-53(82)87)68(93)81-48-33-43(18-25-49(48)107-73-62(92)60(90)61(91)65(108-73)71(94)95)35-101-55(89)15-11-8-6-4-3-5-7-9-14-32-100-46-23-19-44(20-24-46)72(96)104-47-21-16-42(17-22-47)38-113-112(99)103-37-51-63(56(74)70(106-51)84-40-80-59-66(76)78-39-79-67(59)84)109-111(97,98)102-36-50-64(110-112)57(75)69(105-50)83-31-28-45(85)34-54(83)88;/h16-26,28,31,33,39-41,50-51,56-58,60-65,69-70,73,77,90-92H,3-15,27,29-30,32,34-38H2,1-2H3,(H,81,93)(H,94,95)(H,97,98)(H2,76,78,79);/q-1;/t50-,51-,56-,57-,58+,60+,61+,62-,63-,64-,65+,69-,70-,73+,112?;/m1./s1
• InChIKey: YHRXVSXRAYKFBX-CDFQSJMWSA-N
• XLogP: 7.18
• TPSA: 473.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1810.51
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[4-[12-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]dodecanoyloxymethyl]-2-[[(2S)-2-[5-(2,5-dioxopyrrolidin-4-id-1-yl)pentylamino]-3-methylbutanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;thulium?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[4-[12-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]dodecanoyloxymethyl]-2-[[(2S)-2-[5-(2,5-dioxopyrrolidin-4-id-1-yl)pentylamino]-3-methylbutanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;thulium (CID 158948710) is (2S,3S,4S,5R,6R)-6-[4-[12-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]dodecanoyloxymethyl]-2-[[(2S)-2-[5-(2,5-dioxopyrrolidin-4-id-1-yl)pentylamino]-3-methylbutanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;thulium.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[4-[12-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]dodecanoyloxymethyl]-2-[[(2S)-2-[5-(2,5-dioxopyrrolidin-4-id-1-yl)pentylamino]-3-methylbutanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;thulium?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[4-[12-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]dodecanoyloxymethyl]-2-[[(2S)-2-[5-(2,5-dioxopyrrolidin-4-id-1-yl)pentylamino]-3-methylbutanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;thulium is CC(C)[C@H](NCCCCCN1C(=O)[CH-]CC1=O)C(=O)Nc1cc(COC(=O)CCCCCCCCCCCOc2ccc(C(=O)Oc3ccc(CSP4(=O)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](F)[C@@H]5OP(=O)(O)OC[C@H]5O[C@@H](N6C=CC(=O)CC6=O)[C@H](F)[C@@H]5O4)cc3)cc2)ccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.[Tm].

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[4-[12-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]dodecanoyloxymethyl]-2-[[(2S)-2-[5-(2,5-dioxopyrrolidin-4-id-1-yl)pentylamino]-3-methylbutanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;thulium?

The InChIKey is YHRXVSXRAYKFBX-CDFQSJMWSA-N. The full InChI is InChI=1S/C73H90F2N9O26P2S.Tm/c1-41(2)58(77-29-12-10-13-30-82-52(86)26-27-53(82)87)68(93)81-48-33-43(18-25-49(48)107-73-62(92)60(90)61(91)65(108-73)71(94)95)35-101-55(89)15-11-8-6-4-3-5-7-9-14-32-100-46-23-19-44(20-24-46)72(96)104-47-21-16-42(17-22-47)38-113-112(99)103-37-51-63(56(74)70(106-51)84-40-80-59-66(76)78-39-79-67(59)84)109-111(97,98)102-36-50-64(110-112)57(75)69(105-50)83-31-28-45(85)34-54(83)88;/h16-26,28,31,33,39-41,50-51,56-58,60-65,69-70,73,77,90-92H,3-15,27,29-30,32,34-38H2,1-2H3,(H,81,93)(H,94,95)(H,97,98)(H2,76,78,79);/q-1;/t50-,51-,56-,57-,58+,60+,61+,62-,63-,64-,65+,69-,70-,73+,112?;/m1./s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[4-[12-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]dodecanoyloxymethyl]-2-[[(2S)-2-[5-(2,5-dioxopyrrolidin-4-id-1-yl)pentylamino]-3-methylbutanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;thulium?

(2S,3S,4S,5R,6R)-6-[4-[12-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]dodecanoyloxymethyl]-2-[[(2S)-2-[5-(2,5-dioxopyrrolidin-4-id-1-yl)pentylamino]-3-methylbutanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;thulium has a molecular weight of 1810.51 g/mol, XLogP of 7.18, 35 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[4-[12-[4-[4-[[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxo-1-pyridinyl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl]phenoxy]carbonylphenoxy]dodecanoyloxymethyl]-2-[[(2S)-2-[5-(2,5-dioxopyrrolidin-4-id-1-yl)pentylamino]-3-methylbutanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;thulium is sourced from PubChem (CID 158948710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).