5-(aminomethyl)-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one

C25H30N8O12P2S2 — CID 163459140

About 5-(aminomethyl)-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one

5-(aminomethyl)-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one (PubChem CID 163459140) has the molecular formula C25H30N8O12P2S2 and a molecular weight of 760.64 g/mol. Its IUPAC name is 5-(aminomethyl)-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 5-(aminomethyl)-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one
• PubChem CID: 163459140
• Molecular Formula: C25H30N8O12P2S2
• Molecular Weight: 760.64 g/mol
• Exact Mass: 760.09
• IUPAC Name: 5-(aminomethyl)-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one
• SMILES: CO[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5cccc(CN)c5c4=O)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C25H30N8O12P2S2/c1-39-18-13-7-41-46(37,48)44-17-12(42-23(16(17)34)33-8-28-11-4-2-3-10(5-26)14(11)22(33)36)6-40-47(38,49)45-19(18)24(43-13)32-9-29-15-20(32)30-25(27)31-21(15)35/h2-4,8-9,12-13,16-19,23-24,34H,5-7,26H2,1H3,(H,37,48)(H,38,49)(H3,27,30,31,35)/t12-,13-,16-,17-,18-,19-,23-,24-,46?,47?/m1/s1
• InChIKey: GPRHFIKHHSJDKP-YMAZSHHXSA-N
• XLogP: -1.01
• TPSA: 275.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.64
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one?

The IUPAC name of 5-(aminomethyl)-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one (CID 163459140) is 5-(aminomethyl)-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one.

What is the SMILES notation for 5-(aminomethyl)-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one?

The canonical SMILES for 5-(aminomethyl)-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one is CO[C@H]1[C@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5cccc(CN)c5c4=O)[C@H](O)[C@@H]3OP(O)(=S)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 5-(aminomethyl)-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one?

The InChIKey is GPRHFIKHHSJDKP-YMAZSHHXSA-N. The full InChI is InChI=1S/C25H30N8O12P2S2/c1-39-18-13-7-41-46(37,48)44-17-12(42-23(16(17)34)33-8-28-11-4-2-3-10(5-26)14(11)22(33)36)6-40-47(38,49)45-19(18)24(43-13)32-9-29-15-20(32)30-25(27)31-21(15)35/h2-4,8-9,12-13,16-19,23-24,34H,5-7,26H2,1H3,(H,37,48)(H,38,49)(H3,27,30,31,35)/t12-,13-,16-,17-,18-,19-,23-,24-,46?,47?/m1/s1.

What are the key properties of 5-(aminomethyl)-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one?

5-(aminomethyl)-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one has a molecular weight of 760.64 g/mol, XLogP of -1.01, 4 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(aminomethyl)-3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]quinazolin-4-one is sourced from PubChem (CID 163459140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).