(2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid

C22H25N5O6 — CID 146244748

IUPAC(2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid
SMILESCNc1ncnc2c1ccn2C(=O)N(C)c1cc(C)ccc1O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)O1
InChIInChI=1S/C22H25N5O6/c1-12-4-5-16(32-18-10-13(28)9-17(33-18)21(29)30)15(8-12)26(3)22(31)27-7-6-14-19(23-2)24-11-25-20(14)27/h4-8,11,13,17-18,28H,9-10H2,1-3H3,(H,29,30)(H,23,24,25)/t13-,17-,18+/m0/s1
InChIKeyXZXFEDLQYXZGPX-DOPJRALCSA-N
MW455.47 g/mol
LogP2.22
Rot. Bonds5

About (2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid

(2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid (PubChem CID 146244748) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is (2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid
PubChem CID146244748
Molecular FormulaC22H25N5O6
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name(2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid
SMILESCNc1ncnc2c1ccn2C(=O)N(C)c1cc(C)ccc1O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)O1
InChIInChI=1S/C22H25N5O6/c1-12-4-5-16(32-18-10-13(28)9-17(33-18)21(29)30)15(8-12)26(3)22(31)27-7-6-14-19(23-2)24-11-25-20(14)27/h4-8,11,13,17-18,28H,9-10H2,1-3H3,(H,29,30)(H,23,24,25)/t13-,17-,18+/m0/s1
InChIKeyXZXFEDLQYXZGPX-DOPJRALCSA-N
XLogP2.22
TPSA139.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid (CID 146244748) is (2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid is CNc1ncnc2c1ccn2C(=O)N(C)c1cc(C)ccc1O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)O1.
What is the InChIKey of (2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid?
The InChIKey is XZXFEDLQYXZGPX-DOPJRALCSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-12-4-5-16(32-18-10-13(28)9-17(33-18)21(29)30)15(8-12)26(3)22(31)27-7-6-14-19(23-2)24-11-25-20(14)27/h4-8,11,13,17-18,28H,9-10H2,1-3H3,(H,29,30)(H,23,24,25)/t13-,17-,18+/m0/s1.
What are the key properties of (2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid?
(2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid has a molecular weight of 455.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 146244748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).