2-amino-7-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-8-[4-(2-hydroxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C24H30N8O12P2S2 — CID 166011439

About 2-amino-7-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-8-[4-(2-hydroxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-7-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-8-[4-(2-hydroxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 166011439) has the molecular formula C24H30N8O12P2S2 and a molecular weight of 748.63 g/mol. Its IUPAC name is 2-amino-7-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-8-[4-(2-hydroxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-7-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-8-[4-(2-hydroxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 166011439
• Molecular Formula: C24H30N8O12P2S2
• Molecular Weight: 748.63 g/mol
• Exact Mass: 748.09
• IUPAC Name: 2-amino-7-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-8-[4-(2-hydroxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Nc1nc2c(ccn2[C@@H]2O[C@@H]3COP(=O)(S)OC4[C@@H](COP(O)(=S)OC2[C@H]3O)O[C@@H](n2ccc3c(NCCO)ncnc32)[C@H]4O)c(=O)[nH]1
• InChI: InChI=1S/C24H30N8O12P2S2/c25-24-29-20-11(21(36)30-24)2-5-32(20)23-17-14(34)12(41-23)7-39-45(37,47)43-16-13(8-40-46(38,48)44-17)42-22(15(16)35)31-4-1-10-18(26-3-6-33)27-9-28-19(10)31/h1-2,4-5,9,12-17,22-23,33-35H,3,6-8H2,(H,37,47)(H,38,48)(H,26,27,28)(H3,25,29,30,36)/t12-,13-,14+,15+,16?,17?,22-,23-,45?,46?/m1/s1
• InChIKey: QODOEPRTKNAVCW-YRIIINANSA-N
• XLogP: -0.26
• TPSA: 272.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.63
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-8-[4-(2-hydroxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-amino-7-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-8-[4-(2-hydroxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 166011439) is 2-amino-7-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-8-[4-(2-hydroxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-amino-7-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-8-[4-(2-hydroxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-amino-7-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-8-[4-(2-hydroxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is Nc1nc2c(ccn2[C@@H]2O[C@@H]3COP(=O)(S)OC4[C@@H](COP(O)(=S)OC2[C@H]3O)O[C@@H](n2ccc3c(NCCO)ncnc32)[C@H]4O)c(=O)[nH]1.

What is the InChIKey of 2-amino-7-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-8-[4-(2-hydroxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is QODOEPRTKNAVCW-YRIIINANSA-N. The full InChI is InChI=1S/C24H30N8O12P2S2/c25-24-29-20-11(21(36)30-24)2-5-32(20)23-17-14(34)12(41-23)7-39-45(37,47)43-16-13(8-40-46(38,48)44-17)42-22(15(16)35)31-4-1-10-18(26-3-6-33)27-9-28-19(10)31/h1-2,4-5,9,12-17,22-23,33-35H,3,6-8H2,(H,37,47)(H,38,48)(H,26,27,28)(H3,25,29,30,36)/t12-,13-,14+,15+,16?,17?,22-,23-,45?,46?/m1/s1.

What are the key properties of 2-amino-7-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-8-[4-(2-hydroxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

2-amino-7-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-8-[4-(2-hydroxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 748.63 g/mol, XLogP of -0.26, 5 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-8-[4-(2-hydroxyethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166011439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).