2-amino-7-[(2R,3R,4S)-5-[[(4S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3,4-dihydroxy-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C20H22BrN4O8P — CID 136631682

About 2-amino-7-[(2R,3R,4S)-5-[[(4S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3,4-dihydroxy-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-7-[(2R,3R,4S)-5-[[(4S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3,4-dihydroxy-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 136631682) has the molecular formula C20H22BrN4O8P and a molecular weight of 557.29 g/mol. Its IUPAC name is 2-amino-7-[(2R,3R,4S)-5-[[(4S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3,4-dihydroxy-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-7-[(2R,3R,4S)-5-[[(4S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3,4-dihydroxy-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 136631682
• Molecular Formula: C20H22BrN4O8P
• Molecular Weight: 557.29 g/mol
• Exact Mass: 556.04
• IUPAC Name: 2-amino-7-[(2R,3R,4S)-5-[[(4S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3,4-dihydroxy-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: C[C@@]1(O)[C@H](O)C(OP2(=O)OCC[C@@H](c3cccc(Br)c3)O2)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C20H22BrN4O8P/c1-20(28)14(26)17(31-18(20)25-7-5-12-15(25)23-19(22)24-16(12)27)33-34(29)30-8-6-13(32-34)10-3-2-4-11(21)9-10/h2-5,7,9,13-14,17-18,26,28H,6,8H2,1H3,(H3,22,23,24,27)/t13-,14+,17?,18+,20+,34?/m0/s1
• InChIKey: AZUHYMOCNCTIOC-XZUGOHNXSA-N
• XLogP: 2.34
• TPSA: 171.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.29
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2R,3R,4S)-5-[[(4S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3,4-dihydroxy-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-amino-7-[(2R,3R,4S)-5-[[(4S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3,4-dihydroxy-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 136631682) is 2-amino-7-[(2R,3R,4S)-5-[[(4S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3,4-dihydroxy-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-amino-7-[(2R,3R,4S)-5-[[(4S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3,4-dihydroxy-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-amino-7-[(2R,3R,4S)-5-[[(4S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3,4-dihydroxy-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is C[C@@]1(O)[C@H](O)C(OP2(=O)OCC[C@@H](c3cccc(Br)c3)O2)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-7-[(2R,3R,4S)-5-[[(4S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3,4-dihydroxy-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is AZUHYMOCNCTIOC-XZUGOHNXSA-N. The full InChI is InChI=1S/C20H22BrN4O8P/c1-20(28)14(26)17(31-18(20)25-7-5-12-15(25)23-19(22)24-16(12)27)33-34(29)30-8-6-13(32-34)10-3-2-4-11(21)9-10/h2-5,7,9,13-14,17-18,26,28H,6,8H2,1H3,(H3,22,23,24,27)/t13-,14+,17?,18+,20+,34?/m0/s1.

What are the key properties of 2-amino-7-[(2R,3R,4S)-5-[[(4S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3,4-dihydroxy-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

2-amino-7-[(2R,3R,4S)-5-[[(4S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3,4-dihydroxy-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 557.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[(2R,3R,4S)-5-[[(4S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-3,4-dihydroxy-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136631682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).